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

C16H13N3OS — CID 2933535

IUPAC1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)21-16-17-11-18-19-16/h1-11,15H,(H,17,18,19)
InChIKeyQYSLYQQIXGIZCS-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.52
Rot. Bonds5

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

1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2933535) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2933535
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)21-16-17-11-18-19-16/h1-11,15H,(H,17,18,19)
InChIKeyQYSLYQQIXGIZCS-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-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
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 1644310

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2933535) is 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(c1ccccc1)C(Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is QYSLYQQIXGIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c20-14(12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)21-16-17-11-18-19-16/h1-11,15H,(H,17,18,19).
What are the key properties of 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 295.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2933535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).