4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid

C11H8F3N3O2 — CID 170942916

IUPAC4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(CC(F)(F)F)nn2)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-17-5-9(15-16-17)7-1-3-8(4-2-7)10(18)19/h1-5H,6H2,(H,18,19)
InChIKeyMRLNVQHQEBCNFT-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.21
Rot. Bonds3

About 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid

4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid (PubChem CID 170942916) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid
PubChem CID170942916
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(CC(F)(F)F)nn2)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-17-5-9(15-16-17)7-1-3-8(4-2-7)10(18)19/h1-5H,6H2,(H,18,19)
InChIKeyMRLNVQHQEBCNFT-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
4-Pyrazin-2-ylbenzoic acid
CID 11458301
9-[1-[(4-Benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
CID 24789333
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-phenyltriazol-1-yl)ethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145972482
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211926
3-(4-Aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585341
3-[4-(4-Hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585365

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid (CID 170942916) is 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(CC(F)(F)F)nn2)cc1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid?
The InChIKey is MRLNVQHQEBCNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)6-17-5-9(15-16-17)7-1-3-8(4-2-7)10(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid?
4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid has a molecular weight of 271.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 170942916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).