1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H6F3N3O4 — CID 82201364

IUPAC1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C11H6F3N3O4/c12-11(13,14)8-7(10(20)21)15-16-17(8)6-3-1-2-5(4-6)9(18)19/h1-4H,(H,18,19)(H,20,21)
InChIKeyXHWJZTSZWCBCDD-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.68
Rot. Bonds3

About 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82201364) has the molecular formula C11H6F3N3O4 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82201364
Molecular FormulaC11H6F3N3O4
Molecular Weight301.18 g/mol
Exact Mass301.03
IUPAC Name1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C11H6F3N3O4/c12-11(13,14)8-7(10(20)21)15-16-17(8)6-3-1-2-5(4-6)9(18)19/h1-4H,(H,18,19)(H,20,21)
InChIKeyXHWJZTSZWCBCDD-UHFFFAOYSA-N
XLogP1.68
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3-Triazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-phenyl-
CID 560761
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 2804076
5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 15399549
methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 2775431
5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 24274756
4-(4-Acetyl-5-methyl-1h-1,2,3-triazol-1-yl)benzoic acid
CID 82201518
1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 2804084
5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 24278259
5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24274767
5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 2804089
1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 47002661
5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 15399548

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82201364) is 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1.
What is the InChIKey of 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is XHWJZTSZWCBCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O4/c12-11(13,14)8-7(10(20)21)15-16-17(8)6-3-1-2-5(4-6)9(18)19/h1-4H,(H,18,19)(H,20,21).
What are the key properties of 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 301.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).