2-(1,2,4-triazol-1-yl)octanoic acid

C10H17N3O2 — CID 70630709

IUPAC2-(1,2,4-triazol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)n1cncn1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-9(10(14)15)13-8-11-7-12-13/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyHIHAJBWWGPKFGZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.87
Rot. Bonds7

About 2-(1,2,4-triazol-1-yl)octanoic acid

2-(1,2,4-triazol-1-yl)octanoic acid (PubChem CID 70630709) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)octanoic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)octanoic acid
PubChem CID70630709
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-(1,2,4-triazol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)n1cncn1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-9(10(14)15)13-8-11-7-12-13/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyHIHAJBWWGPKFGZ-UHFFFAOYSA-N
XLogP1.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1,2,4-triazol-1-yl)octanoic acid?
The IUPAC name of 2-(1,2,4-triazol-1-yl)octanoic acid (CID 70630709) is 2-(1,2,4-triazol-1-yl)octanoic acid.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)octanoic acid?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)octanoic acid is CCCCCCC(C(=O)O)n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)octanoic acid?
The InChIKey is HIHAJBWWGPKFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-3-4-5-6-9(10(14)15)13-8-11-7-12-13/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(1,2,4-triazol-1-yl)octanoic acid?
2-(1,2,4-triazol-1-yl)octanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)octanoic acid is sourced from PubChem (CID 70630709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).