2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C12H10F3N3OS — CID 2336413

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cnnc1SCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3OS/c1-18-7-16-17-11(18)20-6-10(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyABGPYUKQBJDJEZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.81
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 2336413) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID2336413
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cnnc1SCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3OS/c1-18-7-16-17-11(18)20-6-10(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyABGPYUKQBJDJEZ-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
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
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
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
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612
2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449596
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
CID 780424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 2336413) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cn1cnnc1SCC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ABGPYUKQBJDJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-18-7-16-17-11(18)20-6-10(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 301.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 2336413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).