5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid

C11H18N6O2 — CID 118627149

IUPAC5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(CCCc1n[nH]nc1C(=O)O)N=[N+]=[N-]
InChIInChI=1S/C11H18N6O2/c1-11(2,3)8(14-16-12)6-4-5-7-9(10(18)19)15-17-13-7/h8H,4-6H2,1-3H3,(H,18,19)(H,13,15,17)
InChIKeyLFVYRKNFYZEFKQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.55
Rot. Bonds6

About 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid

5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid (PubChem CID 118627149) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
PubChem CID118627149
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(CCCc1n[nH]nc1C(=O)O)N=[N+]=[N-]
InChIInChI=1S/C11H18N6O2/c1-11(2,3)8(14-16-12)6-4-5-7-9(10(18)19)15-17-13-7/h8H,4-6H2,1-3H3,(H,18,19)(H,13,15,17)
InChIKeyLFVYRKNFYZEFKQ-UHFFFAOYSA-N
XLogP2.55
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-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

Related Compounds

5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
CID 175397055
4-Carboxy-5-dodecyl sulfanyl-1,2,3-triazole
CID 177845997
5-(3,3-difluorocyclopentyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165831867
5-(1,1-difluoropentan-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165831868
5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055661
5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid
CID 118627133
5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
CID 118627322
ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid
CID 143380463
5-(butan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 149063032
5-butyl-1H-1,2,3-triazole-4-carboxylic acid
CID 165831986
5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid
CID 174769388
1-Hydroxy-5-octyltriazole-4-carboxylic acid
CID 174787891

Frequently Asked Questions

What is the IUPAC name of 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid (CID 118627149) is 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid is CC(C)(C)C(CCCc1n[nH]nc1C(=O)O)N=[N+]=[N-].
What is the InChIKey of 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The InChIKey is LFVYRKNFYZEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-11(2,3)8(14-16-12)6-4-5-7-9(10(18)19)15-17-13-7/h8H,4-6H2,1-3H3,(H,18,19)(H,13,15,17).
What are the key properties of 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 118627149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).