4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid

C12H14N4O3 — CID 70797068

IUPAC4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid
SMILESNc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C12H14N4O3/c13-12-11(14-16-15-12)8-3-5-9(6-4-8)19-7-1-2-10(17)18/h3-6H,1-2,7H2,(H,17,18)(H3,13,14,15,16)
InChIKeyPDGQQYXVVHYYLM-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.30
Rot. Bonds6

About 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid

4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid (PubChem CID 70797068) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid
PubChem CID70797068
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid
SMILESNc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C12H14N4O3/c13-12-11(14-16-15-12)8-3-5-9(6-4-8)19-7-1-2-10(17)18/h3-6H,1-2,7H2,(H,17,18)(H3,13,14,15,16)
InChIKeyPDGQQYXVVHYYLM-UHFFFAOYSA-N
XLogP1.30
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid (CID 70797068) is 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid is Nc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid?
The InChIKey is PDGQQYXVVHYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-12-11(14-16-15-12)8-3-5-9(6-4-8)19-7-1-2-10(17)18/h3-6H,1-2,7H2,(H,17,18)(H3,13,14,15,16).
What are the key properties of 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid?
4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid is sourced from PubChem (CID 70797068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).