2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

C13H14F3N3O3 — CID 161225794

IUPAC2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCC(C)C(=O)O.FC(F)(F)Oc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3O.C4H8O2/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15;1-3(2)4(5)6/h1-6H;3H,1-2H3,(H,5,6)
InChIKeyUYCJPGDTWWWPSN-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.89
Rot. Bonds3

About 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 161225794) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID161225794
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCC(C)C(=O)O.FC(F)(F)Oc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3O.C4H8O2/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15;1-3(2)4(5)6/h1-6H;3H,1-2H3,(H,5,6)
InChIKeyUYCJPGDTWWWPSN-UHFFFAOYSA-N
XLogP2.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 1489087
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47046813
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
CID 99795614
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 161225794) is 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is CC(C)C(=O)O.FC(F)(F)Oc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is UYCJPGDTWWWPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O.C4H8O2/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15;1-3(2)4(5)6/h1-6H;3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 317.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 161225794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).