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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Launch Full Analysis

Related Compounds

2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
CID 935059
3-(Cinnamylthio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2034924
3-(4-Fluoro-benzylsulfanyl)-5-pyridin-4-yl-[1,2,4]triazol-4-ylamine
CID 937215
4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
1-(4-ethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 715374
N-Phenyl-2-((3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)thio)acetamide
CID 856231
N'-[(4-bromophenyl)carbonyl]-2-[(4-methyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 1136156
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166

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).