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

C12H10F3N3OS — CID 2743750

IUPAC1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-20-11-16-10(17-18-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyDGRZJUNWEGSUIF-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.11
Rot. Bonds4

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

1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2743750) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2743750
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-20-11-16-10(17-18-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyDGRZJUNWEGSUIF-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)thio]ethanone
CID 884141
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
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
2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 4223083
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 2506041
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2743750) is 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DGRZJUNWEGSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-20-11-16-10(17-18-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,18).
What are the key properties of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 301.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2743750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).