2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile

C11H12ClN5 — CID 66620166

IUPAC2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile
SMILESCc1cc(Cl)cc2nn(CC(C)(N)C#N)nc12
InChIInChI=1S/C11H12ClN5/c1-7-3-8(12)4-9-10(7)16-17(15-9)6-11(2,14)5-13/h3-4H,6,14H2,1-2H3
InChIKeyAUVFSUIJBZCMRH-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.63
Rot. Bonds2

About 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile

2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile (PubChem CID 66620166) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile
PubChem CID66620166
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile
SMILESCc1cc(Cl)cc2nn(CC(C)(N)C#N)nc12
InChIInChI=1S/C11H12ClN5/c1-7-3-8(12)4-9-10(7)16-17(15-9)6-11(2,14)5-13/h3-4H,6,14H2,1-2H3
InChIKeyAUVFSUIJBZCMRH-UHFFFAOYSA-N
XLogP1.63
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile (CID 66620166) is 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile is Cc1cc(Cl)cc2nn(CC(C)(N)C#N)nc12.
What is the InChIKey of 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile?
The InChIKey is AUVFSUIJBZCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-7-3-8(12)4-9-10(7)16-17(15-9)6-11(2,14)5-13/h3-4H,6,14H2,1-2H3.
What are the key properties of 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile?
2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile has a molecular weight of 249.70 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-chloro-4-methylbenzotriazol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 66620166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).