2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile

C17H15N5 — CID 82370409

IUPAC2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile
SMILESCc1ccc(-c2nnn(-c3ccccc3C#N)c2N)cc1C
InChIInChI=1S/C17H15N5/c1-11-7-8-13(9-12(11)2)16-17(19)22(21-20-16)15-6-4-3-5-14(15)10-18/h3-9H,19H2,1-2H3
InChIKeyRWQXYXCIZAMUSL-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.01
Rot. Bonds2

About 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile

2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile (PubChem CID 82370409) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile
PubChem CID82370409
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile
SMILESCc1ccc(-c2nnn(-c3ccccc3C#N)c2N)cc1C
InChIInChI=1S/C17H15N5/c1-11-7-8-13(9-12(11)2)16-17(19)22(21-20-16)15-6-4-3-5-14(15)10-18/h3-9H,19H2,1-2H3
InChIKeyRWQXYXCIZAMUSL-UHFFFAOYSA-N
XLogP3.01
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-diphenyl-1H-1,2,3-triazol-4-ylamine
CID 568784
5-amino-3-[1-cyano-2-(1-naphthyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5285835
5-Amino-3-(1-cyano-2-p-tolyl-vinyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5340178
1,4-diphenyl-1H-1,2,3-triazol-5-amine
CID 293742
N-[(E)-(5-imino-3-methyl-1-phenylpyrazol-4-ylidene)amino]-2,3-dimethylaniline
CID 764724
1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine
CID 2434766
5-amino-3-[1-cyano-2-(4-isopropylphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5286605
5-Amino-1,3-diphenylpyrazole-4-carbonitrile
CID 2754619
5-Amino-3-(4-methylphenyl)-1-phenyl-1h-pyrazole-4-carbonitrile
CID 39103164
4-[5-[Bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile
CID 177395615
5-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine
CID 141230395
5-Amino-1-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 141451697

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile?
The IUPAC name of 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile (CID 82370409) is 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile is Cc1ccc(-c2nnn(-c3ccccc3C#N)c2N)cc1C.
What is the InChIKey of 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile?
The InChIKey is RWQXYXCIZAMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c1-11-7-8-13(9-12(11)2)16-17(19)22(21-20-16)15-6-4-3-5-14(15)10-18/h3-9H,19H2,1-2H3.
What are the key properties of 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile?
2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 82370409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).