5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide

C23H28N4OS — CID 11327297

IUPAC5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-4-5-6-10-17-29-22-24-21(19-15-13-18(2)14-16-19)25-27(22)23(28)26(3)20-11-8-7-9-12-20/h7-9,11-16H,4-6,10,17H2,1-3H3
InChIKeyYYCOPUATVSTVRR-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.03
Rot. Bonds8

About 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide

5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide (PubChem CID 11327297) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide
PubChem CID11327297
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-4-5-6-10-17-29-22-24-21(19-15-13-18(2)14-16-19)25-27(22)23(28)26(3)20-11-8-7-9-12-20/h7-9,11-16H,4-6,10,17H2,1-3H3
InChIKeyYYCOPUATVSTVRR-UHFFFAOYSA-N
XLogP6.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
3-Biphenyl-4-yl-5-methylsulfanyl-[1,2,4]triazole-1-carboxylic acid dimethylamide
CID 12995052
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone
CID 651431
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
N-[4-(dimethylamino)phenyl]-2-{[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665253
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008

Frequently Asked Questions

What is the IUPAC name of 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide (CID 11327297) is 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide is CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1.
What is the InChIKey of 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide?
The InChIKey is YYCOPUATVSTVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-5-6-10-17-29-22-24-21(19-15-13-18(2)14-16-19)25-27(22)23(28)26(3)20-11-8-7-9-12-20/h7-9,11-16H,4-6,10,17H2,1-3H3.
What are the key properties of 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide?
5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfanyl-N-methyl-3-(4-methylphenyl)-N-phenyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11327297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).