3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid

C12H13N3O3 — CID 136886181

IUPAC3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid
SMILESCCCn1nncc1-c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H13N3O3/c1-2-5-15-10(7-13-14-15)9-4-3-8(12(17)18)6-11(9)16/h3-4,6-7,16H,2,5H2,1H3,(H,17,18)
InChIKeyLFQQOIHCLFBHOP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.76
Rot. Bonds4

About 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid

3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid (PubChem CID 136886181) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid
PubChem CID136886181
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid
SMILESCCCn1nncc1-c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H13N3O3/c1-2-5-15-10(7-13-14-15)9-4-3-8(12(17)18)6-11(9)16/h3-4,6-7,16H,2,5H2,1H3,(H,17,18)
InChIKeyLFQQOIHCLFBHOP-UHFFFAOYSA-N
XLogP1.76
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-propyltriazol-4-yl)pyridin-3-ol
CID 136993168
2-methoxy-6-(3-propyltriazol-4-yl)phenol
CID 136993172
3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
CID 115512478
1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine
CID 114689850
N-[[3-methyl-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689849
4-(3-methyltriazol-4-yl)benzoic acid
CID 59355010
4-(3-propyltriazol-4-yl)aniline
CID 82205210
disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)
CID 137227826
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873
3-hydroxy-4-(2,4,5-trimethylphenyl)benzoic acid
CID 114103412
2-ethyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 115802313
3-amino-3-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114692097

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid?
The IUPAC name of 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid (CID 136886181) is 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid is CCCn1nncc1-c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid?
The InChIKey is LFQQOIHCLFBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-5-15-10(7-13-14-15)9-4-3-8(12(17)18)6-11(9)16/h3-4,6-7,16H,2,5H2,1H3,(H,17,18).
What are the key properties of 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid?
3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-propyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 136886181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).