[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C17H11F4N3O — CID 167803104

IUPAC[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1c(F)cccc1-n1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H11F4N3O/c1-10-13(18)6-3-7-15(10)24-9-14(22-23-24)16(25)11-4-2-5-12(8-11)17(19,20)21/h2-9H,1H3
InChIKeyRNFSJILZAIZAPN-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.96
Rot. Bonds3

About [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 167803104) has the molecular formula C17H11F4N3O and a molecular weight of 349.29 g/mol. Its IUPAC name is [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID167803104
Molecular FormulaC17H11F4N3O
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1c(F)cccc1-n1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H11F4N3O/c1-10-13(18)6-3-7-15(10)24-9-14(22-23-24)16(25)11-4-2-5-12(8-11)17(19,20)21/h2-9H,1H3
InChIKeyRNFSJILZAIZAPN-UHFFFAOYSA-N
XLogP3.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 167918466
1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 66475268
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250
(2-fluoro-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970263
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
(1-methylimidazol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 5303840
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119500898
(5-fluoro-2-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 62790265
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 121120713

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 167803104) is [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1c(F)cccc1-n1cc(C(=O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is RNFSJILZAIZAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O/c1-10-13(18)6-3-7-15(10)24-9-14(22-23-24)16(25)11-4-2-5-12(8-11)17(19,20)21/h2-9H,1H3.
What are the key properties of [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 349.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 167803104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).