N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide

C29H22N4O3 — CID 118721226

IUPACN-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc(-c2nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H22N4O3/c1-36-25-19-17-21(18-20-25)26-30-29(33(31-26)24-15-9-4-10-16-24)32(27(34)22-11-5-2-6-12-22)28(35)23-13-7-3-8-14-23/h2-20H,1H3
InChIKeyOAEYBCQJZRVBRA-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.43
Rot. Bonds6

About N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide

N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 118721226) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide
PubChem CID118721226
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC NameN-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc(-c2nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H22N4O3/c1-36-25-19-17-21(18-20-25)26-30-29(33(31-26)24-15-9-4-10-16-24)32(27(34)22-11-5-2-6-12-22)28(35)23-13-7-3-8-14-23/h2-20H,1H3
InChIKeyOAEYBCQJZRVBRA-UHFFFAOYSA-N
XLogP5.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide (CID 118721226) is N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide is COc1ccc(-c2nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide?
The InChIKey is OAEYBCQJZRVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-36-25-19-17-21(18-20-25)26-30-29(33(31-26)24-15-9-4-10-16-24)32(27(34)22-11-5-2-6-12-22)28(35)23-13-7-3-8-14-23/h2-20H,1H3.
What are the key properties of N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide?
N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 474.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 118721226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).