2-(1-heptyltriazol-4-yl)acetic acid

C11H19N3O2 — CID 107461252

IUPAC2-(1-heptyltriazol-4-yl)acetic acid
SMILESCCCCCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-14-9-10(12-13-14)8-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyJUYZXRXFKRMMGP-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds8

About 2-(1-heptyltriazol-4-yl)acetic acid

2-(1-heptyltriazol-4-yl)acetic acid (PubChem CID 107461252) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(1-heptyltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-heptyltriazol-4-yl)acetic acid
PubChem CID107461252
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(1-heptyltriazol-4-yl)acetic acid
SMILESCCCCCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-14-9-10(12-13-14)8-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyJUYZXRXFKRMMGP-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
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-heptyltriazol-4-yl)acetic acid?
The IUPAC name of 2-(1-heptyltriazol-4-yl)acetic acid (CID 107461252) is 2-(1-heptyltriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-heptyltriazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-heptyltriazol-4-yl)acetic acid is CCCCCCCn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-(1-heptyltriazol-4-yl)acetic acid?
The InChIKey is JUYZXRXFKRMMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-14-9-10(12-13-14)8-11(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-(1-heptyltriazol-4-yl)acetic acid?
2-(1-heptyltriazol-4-yl)acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptyltriazol-4-yl)acetic acid is sourced from PubChem (CID 107461252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).