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

C12H13N3O3 — CID 55180313

IUPAC2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCn1cncn1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-4-1-2-5-11(10)18-7-3-6-15-9-13-8-14-15/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)
InChIKeyXSJRVAZYRZXTNR-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.45
Rot. Bonds6

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

2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid (PubChem CID 55180313) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
PubChem CID55180313
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCn1cncn1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-4-1-2-5-11(10)18-7-3-6-15-9-13-8-14-15/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)
InChIKeyXSJRVAZYRZXTNR-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

2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
CID 55179546
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
CID 63072882
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 66308834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid (CID 55180313) is 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid is O=C(O)c1ccccc1OCCCn1cncn1.
What is the InChIKey of 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
The InChIKey is XSJRVAZYRZXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)10-4-1-2-5-11(10)18-7-3-6-15-9-13-8-14-15/h1-2,4-5,8-9H,3,6-7H2,(H,16,17).
What are the key properties of 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid?
2-[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 2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 55180313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).