1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole

C14H27N3 — CID 69383979

IUPAC1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole
SMILESCCCCn1nnc(CCC)c1CC(C)(C)C
InChIInChI=1S/C14H27N3/c1-6-8-10-17-13(11-14(3,4)5)12(9-7-2)15-16-17/h6-11H2,1-5H3
InChIKeyHOPCVKXHJOSMDS-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.62
Rot. Bonds6

About 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole

1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole (PubChem CID 69383979) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole.

Molecular Properties

Compound Name1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole
PubChem CID69383979
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole
SMILESCCCCn1nnc(CCC)c1CC(C)(C)C
InChIInChI=1S/C14H27N3/c1-6-8-10-17-13(11-14(3,4)5)12(9-7-2)15-16-17/h6-11H2,1-5H3
InChIKeyHOPCVKXHJOSMDS-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole 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 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole?
The IUPAC name of 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole (CID 69383979) is 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole.
What is the SMILES notation for 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole?
The canonical SMILES for 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole is CCCCn1nnc(CCC)c1CC(C)(C)C.
What is the InChIKey of 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole?
The InChIKey is HOPCVKXHJOSMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-6-8-10-17-13(11-14(3,4)5)12(9-7-2)15-16-17/h6-11H2,1-5H3.
What are the key properties of 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole?
1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole is sourced from PubChem (CID 69383979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).