[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone

C16H14N4O — CID 828550

IUPAC[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N4O/c1-11-7-9-12(10-8-11)14-18-16(17)20(19-14)15(21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,18,19)
InChIKeyNYYZYDQYBJRAHF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.52
Rot. Bonds2

About [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone

[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 828550) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID828550
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N4O/c1-11-7-9-12(10-8-11)14-18-16(17)20(19-14)15(21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,18,19)
InChIKeyNYYZYDQYBJRAHF-UHFFFAOYSA-N
XLogP2.52
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone 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 [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (CID 828550) is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is Cc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is NYYZYDQYBJRAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-7-9-12(10-8-11)14-18-16(17)20(19-14)15(21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,18,19).
What are the key properties of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 278.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 828550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).