1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid

C11H8F3N3O3 — CID 164835673

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-8-3-1-7(2-4-8)5-17-6-15-9(16-17)10(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyIJGJNUCQGRGGGU-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.92
Rot. Bonds4

About 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 164835673) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID164835673
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)20-8-3-1-7(2-4-8)5-17-6-15-9(16-17)10(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyIJGJNUCQGRGGGU-UHFFFAOYSA-N
XLogP1.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
CID 107344309
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-methylsulfonyl-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 175147349
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid (CID 164835673) is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is IJGJNUCQGRGGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)20-8-3-1-7(2-4-8)5-17-6-15-9(16-17)10(18)19/h1-4,6H,5H2,(H,18,19).
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid?
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 287.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 164835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).