4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide

C35H25ClN4O2 — CID 635267

IUPAC4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(c1ccccc1)C(c1ccccc1)N(C(=O)c1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C35H25ClN4O2/c36-28-21-23-30(24-22-28)40-33(27-17-9-3-10-18-27)37-38-34(40)35(42)39(29-19-11-4-12-20-29)31(25-13-5-1-6-14-25)32(41)26-15-7-2-8-16-26/h1-24,31H
InChIKeyHLVXTMQSIXMPKU-UHFFFAOYSA-N
MW569.06 g/mol
LogP7.86
Rot. Bonds8

About 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide

4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 635267) has the molecular formula C35H25ClN4O2 and a molecular weight of 569.06 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID635267
Molecular FormulaC35H25ClN4O2
Molecular Weight569.06 g/mol
Exact Mass568.17
IUPAC Name4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(c1ccccc1)C(c1ccccc1)N(C(=O)c1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C35H25ClN4O2/c36-28-21-23-30(24-22-28)40-33(27-17-9-3-10-18-27)37-38-34(40)35(42)39(29-19-11-4-12-20-29)31(25-13-5-1-6-14-25)32(41)26-15-7-2-8-16-26/h1-24,31H
InChIKeyHLVXTMQSIXMPKU-UHFFFAOYSA-N
XLogP7.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395824
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755
4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
CID 102173771
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
1-(4-chlorophenyl)-N,N-diethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 1211362
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
4-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-4-yl]-N,N-diphenylaniline
CID 102388194
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 635267) is 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide is O=C(c1ccccc1)C(c1ccccc1)N(C(=O)c1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is HLVXTMQSIXMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClN4O2/c36-28-21-23-30(24-22-28)40-33(27-17-9-3-10-18-27)37-38-34(40)35(42)39(29-19-11-4-12-20-29)31(25-13-5-1-6-14-25)32(41)26-15-7-2-8-16-26/h1-24,31H.
What are the key properties of 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide?
4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 569.06 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-oxo-1,2-diphenylethyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 635267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).