1-hexyl-4-(3-methylbutan-2-yl)triazole

C13H25N3 — CID 135219454

IUPAC1-hexyl-4-(3-methylbutan-2-yl)triazole
SMILESCCCCCCn1cc(C(C)C(C)C)nn1
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-16-10-13(14-15-16)12(4)11(2)3/h10-12H,5-9H2,1-4H3
InChIKeyXAXNNPCJGQPLSX-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.62
Rot. Bonds7

About 1-hexyl-4-(3-methylbutan-2-yl)triazole

1-hexyl-4-(3-methylbutan-2-yl)triazole (PubChem CID 135219454) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-hexyl-4-(3-methylbutan-2-yl)triazole.

Molecular Properties

Compound Name1-hexyl-4-(3-methylbutan-2-yl)triazole
PubChem CID135219454
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-hexyl-4-(3-methylbutan-2-yl)triazole
SMILESCCCCCCn1cc(C(C)C(C)C)nn1
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-16-10-13(14-15-16)12(4)11(2)3/h10-12H,5-9H2,1-4H3
InChIKeyXAXNNPCJGQPLSX-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexyl-4-(3-methylbutan-2-yl)triazole 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

1-(1-pentyltriazol-4-yl)ethanol
CID 81444188
4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
1-(1-pentyltriazol-4-yl)butan-1-amine
CID 106228799
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
ethane;3-(4-propan-2-yltriazol-1-yl)propan-1-ol
CID 170610061
(1R)-1-(1-propyltriazol-4-yl)ethanol
CID 130567201
1-methyl-4-[(2S)-3-methylbutan-2-yl]triazole
CID 148834099
1-hexyltriazole-4-carbaldehyde
CID 66213783
1-[1-(4-methylpentyl)triazol-4-yl]butan-1-amine
CID 106228916
5-[4-(1-aminopropyl)triazol-1-yl]pentan-1-ol
CID 106227649

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(3-methylbutan-2-yl)triazole?
The IUPAC name of 1-hexyl-4-(3-methylbutan-2-yl)triazole (CID 135219454) is 1-hexyl-4-(3-methylbutan-2-yl)triazole.
What is the SMILES notation for 1-hexyl-4-(3-methylbutan-2-yl)triazole?
The canonical SMILES for 1-hexyl-4-(3-methylbutan-2-yl)triazole is CCCCCCn1cc(C(C)C(C)C)nn1.
What is the InChIKey of 1-hexyl-4-(3-methylbutan-2-yl)triazole?
The InChIKey is XAXNNPCJGQPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-6-7-8-9-16-10-13(14-15-16)12(4)11(2)3/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-hexyl-4-(3-methylbutan-2-yl)triazole?
1-hexyl-4-(3-methylbutan-2-yl)triazole has a molecular weight of 223.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(3-methylbutan-2-yl)triazole is sourced from PubChem (CID 135219454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).