1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide

C31H42Cl2N4O — CID 71583524

IUPAC1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C31H42Cl2N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-34-31(38)29-35-30(25-16-18-26(32)19-17-25)37(36-29)28-22-20-27(33)21-23-28/h16-23H,2-15,24H2,1H3,(H,34,38)
InChIKeyPZDHSJCHUCZOEL-UHFFFAOYSA-N
MW557.61 g/mol
LogP9.45
Rot. Bonds18

About 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide

1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide (PubChem CID 71583524) has the molecular formula C31H42Cl2N4O and a molecular weight of 557.61 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
PubChem CID71583524
Molecular FormulaC31H42Cl2N4O
Molecular Weight557.61 g/mol
Exact Mass556.27
IUPAC Name1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C31H42Cl2N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-34-31(38)29-35-30(25-16-18-26(32)19-17-25)37(36-29)28-22-20-27(33)21-23-28/h16-23H,2-15,24H2,1H3,(H,34,38)
InChIKeyPZDHSJCHUCZOEL-UHFFFAOYSA-N
XLogP9.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
CID 24552430
1-(4-chlorophenyl)-N,N-diethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 1211362
N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088619
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
CID 37258916
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19509334
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 52718659

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide (CID 71583524) is 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide is CCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PZDHSJCHUCZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-34-31(38)29-35-30(25-16-18-26(32)19-17-25)37(36-29)28-22-20-27(33)21-23-28/h16-23H,2-15,24H2,1H3,(H,34,38).
What are the key properties of 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide?
1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 9.45, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71583524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).