2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C17H15ClN4OS — CID 1316163

IUPAC2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12-20-21-17(22(12)15-9-7-13(18)8-10-15)24-11-16(23)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,23)
InChIKeyRYPJPLNKKHVMGI-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.96
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1316163) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1316163
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12-20-21-17(22(12)15-9-7-13(18)8-10-15)24-11-16(23)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,23)
InChIKeyRYPJPLNKKHVMGI-UHFFFAOYSA-N
XLogP3.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126094692
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
N-(2-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093113
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 126111225
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 9361371
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1316163) is 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is RYPJPLNKKHVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-12-20-21-17(22(12)15-9-7-13(18)8-10-15)24-11-16(23)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,23).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 358.85 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).