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

C11H12N4OS — CID 46689974

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1SC(C(N)=O)c1ccccc1
InChIInChI=1S/C11H12N4OS/c1-15-7-13-14-11(15)17-9(10(12)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,12,16)
InChIKeyVNMSUORKENBKGI-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.13
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 46689974) 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]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID46689974
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1SC(C(N)=O)c1ccccc1
InChIInChI=1S/C11H12N4OS/c1-15-7-13-14-11(15)17-9(10(12)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,12,16)
InChIKeyVNMSUORKENBKGI-UHFFFAOYSA-N
XLogP1.13
TPSA73.80 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 ≤ 51.13
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]-2-phenylacetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 46689974) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is Cn1cnnc1SC(C(N)=O)c1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is VNMSUORKENBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-15-7-13-14-11(15)17-9(10(12)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,12,16).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 248.31 g/mol, XLogP of 1.13, 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]-2-phenylacetamide is sourced from PubChem (CID 46689974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).