2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C24H21ClN4O3S — CID 4035501

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C24H21ClN4O3S/c1-31-20-12-18(13-21(14-20)32-2)26-22(30)15-33-24-28-27-23(16-8-10-17(25)11-9-16)29(24)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJJPIJNXLZYSWPX-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.34
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 4035501) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID4035501
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C24H21ClN4O3S/c1-31-20-12-18(13-21(14-20)32-2)26-22(30)15-33-24-28-27-23(16-8-10-17(25)11-9-16)29(24)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJJPIJNXLZYSWPX-UHFFFAOYSA-N
XLogP5.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55354894
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 1298709
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4563303
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 4035501) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is JJPIJNXLZYSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-31-20-12-18(13-21(14-20)32-2)26-22(30)15-33-24-28-27-23(16-8-10-17(25)11-9-16)29(24)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 480.98 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4035501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).