4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole

C21H35N3 — CID 11427480

IUPAC4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCCCCC12CCC(c3nnc(C(C)C)n3C3CC3)(CC1)CC2
InChIInChI=1S/C21H35N3/c1-4-5-6-9-20-10-13-21(14-11-20,15-12-20)19-23-22-18(16(2)3)24(19)17-7-8-17/h16-17H,4-15H2,1-3H3
InChIKeyBBESSMCQOMOHEZ-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.91
Rot. Bonds7

About 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole

4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 11427480) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID11427480
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCCCCC12CCC(c3nnc(C(C)C)n3C3CC3)(CC1)CC2
InChIInChI=1S/C21H35N3/c1-4-5-6-9-20-10-13-21(14-11-20,15-12-20)19-23-22-18(16(2)3)24(19)17-7-8-17/h16-17H,4-15H2,1-3H3
InChIKeyBBESSMCQOMOHEZ-UHFFFAOYSA-N
XLogP5.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-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-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole (CID 11427480) is 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole is CCCCCC12CCC(c3nnc(C(C)C)n3C3CC3)(CC1)CC2.
What is the InChIKey of 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is BBESSMCQOMOHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c1-4-5-6-9-20-10-13-21(14-11-20,15-12-20)19-23-22-18(16(2)3)24(19)17-7-8-17/h16-17H,4-15H2,1-3H3.
What are the key properties of 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole?
4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 329.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 11427480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).