5-tert-butyl-1-heptyltriazole-4-carboxylic acid

C14H25N3O2 — CID 62059786

IUPAC5-tert-butyl-1-heptyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-5-6-7-8-9-10-17-12(14(2,3)4)11(13(18)19)15-16-17/h5-10H2,1-4H3,(H,18,19)
InChIKeyRBMZLTZCVCNWQA-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.24
Rot. Bonds7

About 5-tert-butyl-1-heptyltriazole-4-carboxylic acid

5-tert-butyl-1-heptyltriazole-4-carboxylic acid (PubChem CID 62059786) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-tert-butyl-1-heptyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-heptyltriazole-4-carboxylic acid
PubChem CID62059786
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name5-tert-butyl-1-heptyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-5-6-7-8-9-10-17-12(14(2,3)4)11(13(18)19)15-16-17/h5-10H2,1-4H3,(H,18,19)
InChIKeyRBMZLTZCVCNWQA-UHFFFAOYSA-N
XLogP3.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-heptyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-heptyltriazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-heptyltriazole-4-carboxylic acid (CID 62059786) is 5-tert-butyl-1-heptyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-heptyltriazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-heptyltriazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-heptyltriazole-4-carboxylic acid?
The InChIKey is RBMZLTZCVCNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-6-7-8-9-10-17-12(14(2,3)4)11(13(18)19)15-16-17/h5-10H2,1-4H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-heptyltriazole-4-carboxylic acid?
5-tert-butyl-1-heptyltriazole-4-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-heptyltriazole-4-carboxylic acid is sourced from PubChem (CID 62059786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).