2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone

C17H15N3OS — CID 4223083

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
SMILESCc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1
InChIInChI=1S/C17H15N3OS/c1-12-18-17(20-19-12)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-11,16H,1H3,(H,18,19,20)
InChIKeyNELACKPYIURSBY-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.83
Rot. Bonds5

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone (PubChem CID 4223083) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
PubChem CID4223083
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
SMILESCc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1
InChIInChI=1S/C17H15N3OS/c1-12-18-17(20-19-12)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-11,16H,1H3,(H,18,19,20)
InChIKeyNELACKPYIURSBY-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
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
1-(2,4-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735664
1-(2,5-dimethylphenyl)-2-((5-ethyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 735674
1-(4-methylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 884141
1-(2,5-dimethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2096720
1-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2905654
1-(2,5-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735665
1-(3,4-dimethylphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735672
1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743750
1-(3,4-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735663

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone (CID 4223083) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone is Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The InChIKey is NELACKPYIURSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-18-17(20-19-12)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-11,16H,1H3,(H,18,19,20).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone has a molecular weight of 309.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 4223083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).