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

C11H12N4OS — CID 754039

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1cnnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C11H12N4OS/c1-15-8-12-14-11(15)17-7-10(16)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)
InChIKeyXJVMERXYZKZANS-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.55
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 754039) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID754039
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1cnnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C11H12N4OS/c1-15-8-12-14-11(15)17-7-10(16)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)
InChIKeyXJVMERXYZKZANS-UHFFFAOYSA-N
XLogP1.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 754039) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is Cn1cnnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is XJVMERXYZKZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-15-8-12-14-11(15)17-7-10(16)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 248.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 754039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).