4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid

C12H13N3O3 — CID 63073725

IUPAC4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-2-4-11(5-3-10)18-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2,(H,16,17)
InChIKeyIWPJGMSOIGKIQY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.45
Rot. Bonds6

About 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid

4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid (PubChem CID 63073725) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
PubChem CID63073725
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-2-4-11(5-3-10)18-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2,(H,16,17)
InChIKeyIWPJGMSOIGKIQY-UHFFFAOYSA-N
XLogP1.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
CID 2199997
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
CID 13457584
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
CID 22009834
3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
CID 139677571

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid (CID 63073725) is 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid is O=C(O)c1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The InChIKey is IWPJGMSOIGKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)10-2-4-11(5-3-10)18-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2,(H,16,17).
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 63073725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).