5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid

C14H25N3O2 — CID 114210114

IUPAC5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
SMILESCC(C)(C)CCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)9-6-10-17-11-12(15-16-17)7-4-5-8-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyXYKVTAGGCADIRY-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.90
Rot. Bonds8

About 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid

5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid (PubChem CID 114210114) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
PubChem CID114210114
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
SMILESCC(C)(C)CCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)9-6-10-17-11-12(15-16-17)7-4-5-8-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyXYKVTAGGCADIRY-UHFFFAOYSA-N
XLogP2.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.90
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 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid (CID 114210114) is 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid is CC(C)(C)CCCn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid?
The InChIKey is XYKVTAGGCADIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2,3)9-6-10-17-11-12(15-16-17)7-4-5-8-13(18)19/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid?
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 114210114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).