1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H8F3N3O2 — CID 66849727

IUPAC1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)9-8(10(18)19)15-16-17(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,18,19)
InChIKeyLVDUPBPSVVIGNY-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.04
Rot. Bonds3

About 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid

1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 66849727) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID66849727
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)9-8(10(18)19)15-16-17(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,18,19)
InChIKeyLVDUPBPSVVIGNY-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
sodium 1-benzyl-5-chlorotriazole-4-carboxylate
CID 23680283

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 66849727) is 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LVDUPBPSVVIGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)9-8(10(18)19)15-16-17(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,18,19).
What are the key properties of 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 66849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).