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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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).