Home Cart 0 Sign in  

[ CAS No. 1187927-35-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1187927-35-0
Chemical Structure| 1187927-35-0
Structure of 1187927-35-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1187927-35-0 ]

Related Doc. of [ 1187927-35-0 ]

Alternatived Products of [ 1187927-35-0 ]

Product Details of [ 1187927-35-0 ]

CAS No. :1187927-35-0 MDL No. :MFCD12913880
Formula : C6H10ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLVMFJBXAYCLRA-UHFFFAOYSA-N
M.W : 191.62 Pubchem ID :67010170
Synonyms :

Calculated chemistry of [ 1187927-35-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.76
TPSA : 68.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : 0.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.82 mg/ml ; 0.00948 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.9 mg/ml ; 0.00469 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.58
Solubility : 50.9 mg/ml ; 0.265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1187927-35-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1187927-35-0 ]

Carboxylic Acids

Chemical Structure| 684249-99-8

[ 684249-99-8 ]

2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)acetic acid

Similarity: 0.98

Chemical Structure| 815588-93-3

[ 815588-93-3 ]

1-Methyl-1H-1,2,4-triazole-5-carboxylic acid

Similarity: 0.78

Chemical Structure| 138624-97-2

[ 138624-97-2 ]

1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid

Similarity: 0.61

Chemical Structure| 858003-28-8

[ 858003-28-8 ]

4-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid

Similarity: 0.56

Related Parent Nucleus of
[ 1187927-35-0 ]

Triazoles

Chemical Structure| 684249-99-8

[ 684249-99-8 ]

2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)acetic acid

Similarity: 0.98

Chemical Structure| 1250278-88-6

[ 1250278-88-6 ]

Methyl 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetate

Similarity: 0.91

Chemical Structure| 815588-93-3

[ 815588-93-3 ]

1-Methyl-1H-1,2,4-triazole-5-carboxylic acid

Similarity: 0.78

Chemical Structure| 40253-47-2

[ 40253-47-2 ]

Ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate

Similarity: 0.63

Chemical Structure| 135242-93-2

[ 135242-93-2 ]

(1-Methyl-1H-[1,2,4]triazol-3-yl)methanol

Similarity: 0.63