2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide

C24H21ClN4OS — CID 55597473

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CSc2nncn2-c2cccc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4OS/c1-17-10-12-19(13-11-17)23(18-6-3-2-4-7-18)27-22(30)15-31-24-28-26-16-29(24)21-9-5-8-20(25)14-21/h2-14,16,23H,15H2,1H3,(H,27,30)
InChIKeyHMBXNZXUOADUFZ-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.23
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide (PubChem CID 55597473) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
PubChem CID55597473
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CSc2nncn2-c2cccc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4OS/c1-17-10-12-19(13-11-17)23(18-6-3-2-4-7-18)27-22(30)15-31-24-28-26-16-29(24)21-9-5-8-20(25)14-21/h2-14,16,23H,15H2,1H3,(H,27,30)
InChIKeyHMBXNZXUOADUFZ-UHFFFAOYSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
CID 24667704
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide (CID 55597473) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide is Cc1ccc(C(NC(=O)CSc2nncn2-c2cccc(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is HMBXNZXUOADUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c1-17-10-12-19(13-11-17)23(18-6-3-2-4-7-18)27-22(30)15-31-24-28-26-16-29(24)21-9-5-8-20(25)14-21/h2-14,16,23H,15H2,1H3,(H,27,30).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 448.98 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 55597473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).