4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid

C13H12F3N3O2 — CID 107333296

IUPAC4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESCCCn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-5-19-11(7-17-18-19)8-3-4-9(12(20)21)10(6-8)13(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,20,21)
InChIKeyIYHSGQIKUYLZOZ-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.07
Rot. Bonds4

About 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid

4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 107333296) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID107333296
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESCCCn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-5-19-11(7-17-18-19)8-3-4-9(12(20)21)10(6-8)13(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,20,21)
InChIKeyIYHSGQIKUYLZOZ-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.07
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
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid;N,N-diethylethanamine
CID 145966170
3-[4-(4-Hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585365
US10752596, Example 26
CID 138532477
4-(1-Pyridin-3-yltriazol-4-yl)benzoic acid
CID 155560403
4-(1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 24229466
4-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 44561832
3-[4-[3-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 58156582
Methyl 4-[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]benzoate
CID 134941980
US10752596, Example 28
CID 138532474
4-[(1H-1,2,3-triazol-1-yl)methyl]benzoic acid
CID 14196998

Frequently Asked Questions

What is the IUPAC name of 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid (CID 107333296) is 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid is CCCn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is IYHSGQIKUYLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-5-19-11(7-17-18-19)8-3-4-9(12(20)21)10(6-8)13(14,15)16/h3-4,6-7H,2,5H2,1H3,(H,20,21).
What are the key properties of 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107333296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).