CAS RN: 1065100-55-1
1-methyl-1H-1,2,3-benzotriazole-5-carbonitrile(SALTDATA: FREE)
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1065100-55-1
- Purity/Analytical Methods: >99.0%
1065100-55-1 / 1-methylbenzotriazole-5-carbonitrile
1-Methyl-1H-benzo[d][1,2,3]triazole-5-carbonitrile | 1-Methyl-1,2,3-benzotriazole-5-carbonitrile | 1-methylbenzotriazole-5-carbonitrile
Basic Information
CAS
1065100-55-1
Multi CAS
No
Molecular Formula
C8H6N4
Molecular Weight
158.160000
Exact Mass
158.059246
SMILES
CN1C2=C(C=C(C=C2)C#N)N=N1
InChI
InChI=1S/C8H6N4/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,1H3
InChIKey
ROIYELGCEZSLTK-UHFFFAOYSA-N
Synonyms
1-Methyl-1H-benzo[d][1,2,3]triazole-5-carbonitrile
1-Methyl-1,2,3-benzotriazole-5-carbonitrile
1-methylbenzotriazole-5-carbonitrile
1-Methyl-1H-1,2,3-benzotriazole-5-carbonitrile
MFCD11054186
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
4
Molar refractivity
43.22
TPSA
54.5
LogP / Solubility
WLOGP
0.84
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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