2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide

C11H12N4OS — CID 56748658

IUPAC2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1ccccc1SCC(=O)Nn1cnnc1
InChIInChI=1S/C11H12N4OS/c1-9-4-2-3-5-10(9)17-6-11(16)14-15-7-12-13-8-15/h2-5,7-8H,6H2,1H3,(H,14,16)
InChIKeyADCWYSCBCXDJKP-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide

2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 56748658) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID56748658
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide
SMILESCc1ccccc1SCC(=O)Nn1cnnc1
InChIInChI=1S/C11H12N4OS/c1-9-4-2-3-5-10(9)17-6-11(16)14-15-7-12-13-8-15/h2-5,7-8H,6H2,1H3,(H,14,16)
InChIKeyADCWYSCBCXDJKP-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide (CID 56748658) is 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide is Cc1ccccc1SCC(=O)Nn1cnnc1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is ADCWYSCBCXDJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-9-4-2-3-5-10(9)17-6-11(16)14-15-7-12-13-8-15/h2-5,7-8H,6H2,1H3,(H,14,16).
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide?
2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 248.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 56748658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).