2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C23H21ClN4OS2 — CID 4563304

IUPAC2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C23H21ClN4OS2/c1-14-11-15(2)21(16(3)12-14)25-20(29)13-31-23-27-26-22(19-5-4-10-30-19)28(23)18-8-6-17(24)7-9-18/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeySYQNEMOUNCECPP-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.31
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 4563304) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID4563304
Molecular FormulaC23H21ClN4OS2
Molecular Weight469.04 g/mol
Exact Mass468.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C23H21ClN4OS2/c1-14-11-15(2)21(16(3)12-14)25-20(29)13-31-23-27-26-22(19-5-4-10-30-19)28(23)18-8-6-17(24)7-9-18/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeySYQNEMOUNCECPP-UHFFFAOYSA-N
XLogP6.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3259018
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4277127
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1287266
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20865190
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4233598
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2042680
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047946

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 4563304) is 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is SYQNEMOUNCECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c1-14-11-15(2)21(16(3)12-14)25-20(29)13-31-23-27-26-22(19-5-4-10-30-19)28(23)18-8-6-17(24)7-9-18/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 469.04 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 4563304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).