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

C15H13N5OS — CID 651481

IUPAC2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1ccccn1
InChIInChI=1S/C15H13N5OS/c21-14(18-13-8-4-5-9-16-13)10-22-15-17-11-20(19-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,16,18,21)
InChIKeyAOKWOOXEVCMDTG-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.39
Rot. Bonds5

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

2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 651481) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID651481
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSc1ncn(-c2ccccc2)n1)Nc1ccccn1
InChIInChI=1S/C15H13N5OS/c21-14(18-13-8-4-5-9-16-13)10-22-15-17-11-20(19-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,16,18,21)
InChIKeyAOKWOOXEVCMDTG-UHFFFAOYSA-N
XLogP2.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 651481) is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide is O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccccn1.
What is the InChIKey of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is AOKWOOXEVCMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c21-14(18-13-8-4-5-9-16-13)10-22-15-17-11-20(19-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,16,18,21).
What are the key properties of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide?
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 311.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 651481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).