[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone

C11H7F4N3O — CID 112743931

IUPAC[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H7F4N3O/c1-18-10(16-5-17-18)9(19)7-4-6(12)2-3-8(7)11(13,14)15/h2-5H,1H3
InChIKeyOMHHLBVYZQESEF-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.20
Rot. Bonds2

About [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone

[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 112743931) has the molecular formula C11H7F4N3O and a molecular weight of 273.19 g/mol. Its IUPAC name is [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID112743931
Molecular FormulaC11H7F4N3O
Molecular Weight273.19 g/mol
Exact Mass273.05
IUPAC Name[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H7F4N3O/c1-18-10(16-5-17-18)9(19)7-4-6(12)2-3-8(7)11(13,14)15/h2-5H,1H3
InChIKeyOMHHLBVYZQESEF-UHFFFAOYSA-N
XLogP2.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-pyridinyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 130529576
(2-methyl-1,2,4-triazol-3-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 112744196
methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate
CID 58541909
(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 130529494
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844
N-[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 138052493
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
CID 174546049
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone (CID 112743931) is [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone is Cn1ncnc1C(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is OMHHLBVYZQESEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O/c1-18-10(16-5-17-18)9(19)7-4-6(12)2-3-8(7)11(13,14)15/h2-5H,1H3.
What are the key properties of [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 273.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 112743931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).