3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline

C23H22N4 — CID 71762542

IUPAC3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N)c1C
InChIInChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3,24H2,1-2H3
InChIKeyFKNWKLYWGXANLI-UHFFFAOYSA-N
MW354.46 g/mol
LogP5.05
Rot. Bonds4

About 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline

3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline (PubChem CID 71762542) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline
PubChem CID71762542
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N)c1C
InChIInChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3,24H2,1-2H3
InChIKeyFKNWKLYWGXANLI-UHFFFAOYSA-N
XLogP5.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline?
The IUPAC name of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline (CID 71762542) is 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline.
What is the SMILES notation for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline?
The canonical SMILES for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N)c1C.
What is the InChIKey of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline?
The InChIKey is FKNWKLYWGXANLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)21-11-7-10-20(24)16(21)2)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3,24H2,1-2H3.
What are the key properties of 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline?
3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline has a molecular weight of 354.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline is sourced from PubChem (CID 71762542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).