1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H12N4OS — CID 648322

IUPAC1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-13(11-4-2-1-3-5-11)10-21-15-17-14(18-19-15)12-6-8-16-9-7-12/h1-9H,10H2,(H,17,18,19)
InChIKeyREQNLCSTUZPTIR-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.84
Rot. Bonds5

About 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 648322) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID648322
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-13(11-4-2-1-3-5-11)10-21-15-17-14(18-19-15)12-6-8-16-9-7-12/h1-9H,10H2,(H,17,18,19)
InChIKeyREQNLCSTUZPTIR-UHFFFAOYSA-N
XLogP2.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 648322) is 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is REQNLCSTUZPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-13(11-4-2-1-3-5-11)10-21-15-17-14(18-19-15)12-6-8-16-9-7-12/h1-9H,10H2,(H,17,18,19).
What are the key properties of 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 296.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 648322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).