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

C24H20ClN5O2S — CID 112781741

IUPACN-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN5O2S/c1-16(31)26-19-8-5-9-20(14-19)27-22(32)15-33-24-29-28-23(17-6-3-2-4-7-17)30(24)21-12-10-18(25)11-13-21/h2-14H,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyTWCKRJVQQBBJAP-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.28
Rot. Bonds7

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

N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112781741) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112781741
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC NameN-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN5O2S/c1-16(31)26-19-8-5-9-20(14-19)27-22(32)15-33-24-29-28-23(17-6-3-2-4-7-17)30(24)21-12-10-18(25)11-13-21/h2-14H,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyTWCKRJVQQBBJAP-UHFFFAOYSA-N
XLogP5.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
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-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113453
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2039501

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112781741) is N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TWCKRJVQQBBJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-16(31)26-19-8-5-9-20(14-19)27-22(32)15-33-24-29-28-23(17-6-3-2-4-7-17)30(24)21-12-10-18(25)11-13-21/h2-14H,15H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112781741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).