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

C25H23ClN4OS — CID 24667704

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
SMILESCC(CNC(=O)CSc1nncn1-c1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4OS/c1-25(19-9-4-2-5-10-19,20-11-6-3-7-12-20)17-27-23(31)16-32-24-29-28-18-30(24)22-14-8-13-21(26)15-22/h2-15,18H,16-17H2,1H3,(H,27,31)
InChIKeyXKJWFWFYBIRHQK-UHFFFAOYSA-N
MW463.01 g/mol
LogP5.14
Rot. Bonds8

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

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide (PubChem CID 24667704) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
PubChem CID24667704
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
SMILESCC(CNC(=O)CSc1nncn1-c1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4OS/c1-25(19-9-4-2-5-10-19,20-11-6-3-7-12-20)17-27-23(31)16-32-24-29-28-18-30(24)22-14-8-13-21(26)15-22/h2-15,18H,16-17H2,1H3,(H,27,31)
InChIKeyXKJWFWFYBIRHQK-UHFFFAOYSA-N
XLogP5.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.01
LogP ≤ 55.14
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-(3,3-dimethylbutyl)acetamide
CID 34712063
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-(2-propan-2-ylphenyl)acetamide
CID 40568627
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 55597473
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
CID 78846210
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide (CID 24667704) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide is CC(CNC(=O)CSc1nncn1-c1cccc(Cl)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide?
The InChIKey is XKJWFWFYBIRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-25(19-9-4-2-5-10-19,20-11-6-3-7-12-20)17-27-23(31)16-32-24-29-28-18-30(24)22-14-8-13-21(26)15-22/h2-15,18H,16-17H2,1H3,(H,27,31).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide has a molecular weight of 463.01 g/mol, XLogP of 5.14, 8 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-(2,2-diphenylpropyl)acetamide is sourced from PubChem (CID 24667704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).