1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H9N3OS — CID 569519

IUPAC1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7H,6H2,(H,11,12,13)
InChIKeyUJVOAHVGRTVDDA-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.78
Rot. Bonds4

About 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 569519) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID569519
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7H,6H2,(H,11,12,13)
InChIKeyUJVOAHVGRTVDDA-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 2506041
N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
CID 7784936
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 569519) is 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UJVOAHVGRTVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7H,6H2,(H,11,12,13).
What are the key properties of 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 219.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 569519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).