2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C13H16N4OS — CID 2572923

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10(2)15-12(18)8-19-13-16-14-9-17(13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,18)
InChIKeyUTGCTSWWQOBCJM-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.88
Rot. Bonds5

About 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2572923) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID2572923
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C13H16N4OS/c1-10(2)15-12(18)8-19-13-16-14-9-17(13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,18)
InChIKeyUTGCTSWWQOBCJM-UHFFFAOYSA-N
XLogP1.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 2572923) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is UTGCTSWWQOBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10(2)15-12(18)8-19-13-16-14-9-17(13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 276.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2572923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).