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

C13H14N4O3 — CID 143165622

IUPAC4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C13H14N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6,8,14H,1-2,7H2,(H,18,19)(H,15,16,17)/b14-8+
InChIKeyYZTBAWWRWFJRIG-RIYZIHGNSA-N
MW274.28 g/mol
LogP1.71
Rot. Bonds7

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

4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid (PubChem CID 143165622) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid
PubChem CID143165622
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C13H14N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6,8,14H,1-2,7H2,(H,18,19)(H,15,16,17)/b14-8+
InChIKeyYZTBAWWRWFJRIG-RIYZIHGNSA-N
XLogP1.71
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
CID 153384828
3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
CID 160414152
[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
CID 6409695
4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
CID 57457122
[4-(5-Cyano-1h-[1,2,3]triazol-4-yl)phenoxy]acetic acid
CID 57457123
ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
CID 57457124
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
CID 57457125
8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid
CID 57457126
10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid
CID 57457127
12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid
CID 57457128
4-[4-(benzyloxy)phenyl]-1H-1,2,3-triazole
CID 66935336
4-(4-butoxyphenyl)-2H-triazole
CID 69162383

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid (CID 143165622) is 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid is [H]/N=C/c1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid?
The InChIKey is YZTBAWWRWFJRIG-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6,8,14H,1-2,7H2,(H,18,19)(H,15,16,17)/b14-8+.
What are the key properties of 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid?
4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]butanoic acid is sourced from PubChem (CID 143165622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).