8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid

C17H20N4O3 — CID 57457126

IUPAC8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCC(=O)O)cc1
InChIInChI=1S/C17H20N4O3/c18-12-15-17(20-21-19-15)13-7-9-14(10-8-13)24-11-5-3-1-2-4-6-16(22)23/h7-10H,1-6,11H2,(H,22,23)(H,19,20,21)
InChIKeySBIPQWLGLMPUEQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.15
Rot. Bonds10

About 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid

8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid (PubChem CID 57457126) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid
PubChem CID57457126
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCC(=O)O)cc1
InChIInChI=1S/C17H20N4O3/c18-12-15-17(20-21-19-15)13-7-9-14(10-8-13)24-11-5-3-1-2-4-6-16(22)23/h7-10H,1-6,11H2,(H,22,23)(H,19,20,21)
InChIKeySBIPQWLGLMPUEQ-UHFFFAOYSA-N
XLogP3.15
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid?
The IUPAC name of 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid (CID 57457126) is 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid.
What is the SMILES notation for 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid?
The canonical SMILES for 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCCCCCC(=O)O)cc1.
What is the InChIKey of 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid?
The InChIKey is SBIPQWLGLMPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c18-12-15-17(20-21-19-15)13-7-9-14(10-8-13)24-11-5-3-1-2-4-6-16(22)23/h7-10H,1-6,11H2,(H,22,23)(H,19,20,21).
What are the key properties of 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid?
8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid is sourced from PubChem (CID 57457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).