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

C22H25ClN4OS — CID 11270327

IUPAC3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H25ClN4OS/c1-3-4-5-9-16-29-21-24-20(17-12-14-18(23)15-13-17)25-27(21)22(28)26(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeyZXFMPWBMCUITTN-UHFFFAOYSA-N
MW428.99 g/mol
LogP6.38
Rot. Bonds8

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

3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide (PubChem CID 11270327) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide
PubChem CID11270327
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H25ClN4OS/c1-3-4-5-9-16-29-21-24-20(17-12-14-18(23)15-13-17)25-27(21)22(28)26(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeyZXFMPWBMCUITTN-UHFFFAOYSA-N
XLogP6.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 56.38
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

{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 726847
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
5-(hexylthio)-N-methyl-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11327297
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(2-chloro-phenyl)-urea
CID 645127
2-({[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 1415332
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 2369570
N-(4-chlorophenyl)-2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-hydrazinecarboxamide
CID 2813702
3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazole-1-carboxamide
CID 10094001
3-(4-chlorophenyl)-N-methyl-5-(methylthio)-N-phenyl-1H-1,2,4-triazole-1-carboxamide
CID 11210560
N-methyl-5-(methylthio)-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11221441
(3-(4-chlorophenyl)-5-(cyclopropylmethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11268904

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide (CID 11270327) is 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide is CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The InChIKey is ZXFMPWBMCUITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-3-4-5-9-16-29-21-24-20(17-12-14-18(23)15-13-17)25-27(21)22(28)26(2)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide?
3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-hexylsulfanyl-N-methyl-N-phenyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11270327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).