2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C17H16N4OS — CID 25332097

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c1-13-7-9-15(10-8-13)21-12-18-20-17(21)23-11-16(22)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyGNWBPOGSKVCFLW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.31
Rot. Bonds5

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

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 25332097) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID25332097
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c1-13-7-9-15(10-8-13)21-12-18-20-17(21)23-11-16(22)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyGNWBPOGSKVCFLW-UHFFFAOYSA-N
XLogP3.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 25332097) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GNWBPOGSKVCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13-7-9-15(10-8-13)21-12-18-20-17(21)23-11-16(22)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22).
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 324.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 25332097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).