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

C16H13N3OS — CID 570287

IUPAC1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)11-21-16-17-15(18-19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19)
InChIKeyDLNCASBDPGAELF-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.45
Rot. Bonds5

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

1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 570287) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID570287
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)11-21-16-17-15(18-19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19)
InChIKeyDLNCASBDPGAELF-UHFFFAOYSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzamido-5-phenyl-1,2,4-triazole
CID 570244
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
1-(4-fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715305
(4-Methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
CID 828564
1-(4-methylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 884141
1-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2905654
N-benzyl-3-phenyl-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2984275
2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 4223083
1-benzoyl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 5069358
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2743441
1-(4-Fluorophenyl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 755370

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 570287) is 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DLNCASBDPGAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)11-21-16-17-15(18-19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19).
What are the key properties of 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 295.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 570287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).