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CAS 111198-08-4 1H-BENZOTRIAZOLE-1-ACETONITRILE molecular structure lightbox
CAS RN: 111198-08-4

1H-BENZOTRIAZOLE-1-ACETONITRILE

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  • Product code: starshine_CAS111198-08-4
  • Purity/Analytical Methods: >99.0%
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111198-08-4 / 2-(benzotriazol-1-yl)acetonitrile

2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile | RefChem:451314 | 626-614-4

Standard CAS: 111198-08-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111198-08-4
Multi CAS
Yes
Molecular Formula
C8H6N4
Molecular Weight
158.160000
Exact Mass
158.059246
SMILES
C1=CC=C2C(=C1)N=NN2CC#N
InChI
InChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChIKey
DIFOLZGBHRDEFT-UHFFFAOYSA-N
Synonyms
2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile RefChem:451314 626-614-4 1H-Benzotriazole-1-acetonitrile 2-(1H-benzo[d][1,2,3]triazol-1-yl)acetonitrile

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.14
TPSA
54.5

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (43.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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