2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid

C10H6F3N3O2 — CID 101043235

IUPAC2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16/h1-5H,(H,17,18)
InChIKeyCGKBZXPNVPNXJF-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.98
Rot. Bonds2

About 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid

2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 101043235) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID101043235
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16/h1-5H,(H,17,18)
InChIKeyCGKBZXPNVPNXJF-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid (CID 101043235) is 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1.
What is the InChIKey of 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is CGKBZXPNVPNXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16/h1-5H,(H,17,18).
What are the key properties of 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 257.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 101043235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).