(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone

C17H16N4O — CID 71681839

IUPAC(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
SMILESCCc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C17H16N4O/c1-2-12-6-5-7-13(10-12)21-11-16(19-20-21)17(22)14-8-3-4-9-15(14)18/h3-11H,2,18H2,1H3
InChIKeyRXWSUUVVIOGKCA-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.64
Rot. Bonds4

About (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone

(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone (PubChem CID 71681839) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
PubChem CID71681839
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
SMILESCCc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C17H16N4O/c1-2-12-6-5-7-13(10-12)21-11-16(19-20-21)17(22)14-8-3-4-9-15(14)18/h3-11H,2,18H2,1H3
InChIKeyRXWSUUVVIOGKCA-UHFFFAOYSA-N
XLogP2.64
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone 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-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone (CID 71681839) is (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone is CCc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone?
The InChIKey is RXWSUUVVIOGKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-12-6-5-7-13(10-12)21-11-16(19-20-21)17(22)14-8-3-4-9-15(14)18/h3-11H,2,18H2,1H3.
What are the key properties of (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone?
(2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone has a molecular weight of 292.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71681839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).