4-[4-(difluoromethyl)triazol-1-yl]benzoic acid

C10H7F2N3O2 — CID 83854601

IUPAC4-[4-(difluoromethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(F)F)nn2)cc1
InChIInChI=1S/C10H7F2N3O2/c11-9(12)8-5-15(14-13-8)7-3-1-6(2-4-7)10(16)17/h1-5,9H,(H,16,17)
InChIKeyDMRJXJVJLBGXLS-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.90
Rot. Bonds3

About 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid

4-[4-(difluoromethyl)triazol-1-yl]benzoic acid (PubChem CID 83854601) has the molecular formula C10H7F2N3O2 and a molecular weight of 239.18 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)triazol-1-yl]benzoic acid
PubChem CID83854601
Molecular FormulaC10H7F2N3O2
Molecular Weight239.18 g/mol
Exact Mass239.05
IUPAC Name4-[4-(difluoromethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(F)F)nn2)cc1
InChIInChI=1S/C10H7F2N3O2/c11-9(12)8-5-15(14-13-8)7-3-1-6(2-4-7)10(16)17/h1-5,9H,(H,16,17)
InChIKeyDMRJXJVJLBGXLS-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
4-(5-phenyltriazol-1-yl)benzoic Acid
CID 7996463
3-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 22224853
4-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 22628045
2-(1H-1,2,3-Triazol-1-yl)benzoic acid
CID 23023763
4-(4-Acetyl-5-methyl-1h-1,2,3-triazol-1-yl)benzoic acid
CID 82201518
4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 2780696
4-[4-(2-Aminophenyl)triazol-1-yl]benzoic acid
CID 155533403
4-[4-(4-Aminophenyl)triazol-1-yl]benzoic acid
CID 155563033
4-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 44561832
3-[4-(2,4-Difluorophenyl)triazol-1-yl]benzoic acid
CID 44621522

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid (CID 83854601) is 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(F)F)nn2)cc1.
What is the InChIKey of 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid?
The InChIKey is DMRJXJVJLBGXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2/c11-9(12)8-5-15(14-13-8)7-3-1-6(2-4-7)10(16)17/h1-5,9H,(H,16,17).
What are the key properties of 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid?
4-[4-(difluoromethyl)triazol-1-yl]benzoic acid has a molecular weight of 239.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 83854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).