3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C21H33N3 — CID 59656147

IUPAC3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)(C)C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIInChI=1S/C21H33N3/c1-20(2,3)17-4-5-18-22-23-19(24(18)7-6-17)21-11-14-8-15(12-21)10-16(9-14)13-21/h14-17H,4-13H2,1-3H3
InChIKeyJKCOJPNRUAPWBL-UHFFFAOYSA-N
MW327.52 g/mol
LogP4.74
Rot. Bonds1

About 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59656147) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59656147
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)(C)C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIInChI=1S/C21H33N3/c1-20(2,3)17-4-5-18-22-23-19(24(18)7-6-17)21-11-14-8-15(12-21)10-16(9-14)13-21/h14-17H,4-13H2,1-3H3
InChIKeyJKCOJPNRUAPWBL-UHFFFAOYSA-N
XLogP4.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 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 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59656147) is 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC(C)(C)C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1.
What is the InChIKey of 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JKCOJPNRUAPWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-20(2,3)17-4-5-18-22-23-19(24(18)7-6-17)21-11-14-8-15(12-21)10-16(9-14)13-21/h14-17H,4-13H2,1-3H3.
What are the key properties of 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 327.52 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-7-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59656147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).