4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole

C13H27N3 — CID 69381615

IUPAC4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole
SMILESCCCC1N(CC(C)(C)C)C=NN1CCC
InChIInChI=1S/C13H27N3/c1-6-8-12-15(10-13(3,4)5)11-14-16(12)9-7-2/h11-12H,6-10H2,1-5H3
InChIKeyLQFLYTZCJPKGSN-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.13
Rot. Bonds5

About 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole

4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole (PubChem CID 69381615) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole
PubChem CID69381615
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole
SMILESCCCC1N(CC(C)(C)C)C=NN1CCC
InChIInChI=1S/C13H27N3/c1-6-8-12-15(10-13(3,4)5)11-14-16(12)9-7-2/h11-12H,6-10H2,1-5H3
InChIKeyLQFLYTZCJPKGSN-UHFFFAOYSA-N
XLogP3.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole 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 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole (CID 69381615) is 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole is CCCC1N(CC(C)(C)C)C=NN1CCC.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole?
The InChIKey is LQFLYTZCJPKGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-6-8-12-15(10-13(3,4)5)11-14-16(12)9-7-2/h11-12H,6-10H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole?
4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole has a molecular weight of 225.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole is sourced from PubChem (CID 69381615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).