3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C17H21N3 — CID 10355633

IUPAC3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C17H21N3/c1-2-7-13-20-15(10-6-1)18-19-16(20)17(11-12-17)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyOFULOUJEJXONJP-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.47
Rot. Bonds2

About 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10355633) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10355633
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C17H21N3/c1-2-7-13-20-15(10-6-1)18-19-16(20)17(11-12-17)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyOFULOUJEJXONJP-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

3-[1-(2-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10018475
3-[1-(2-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040175
3-(1-(4-Chlorophenyl)cyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10335880
3-[1-(2-Fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro[1,2,4]triazolo[4,3-alpha]azocine
CID 10380007
3-(1-Phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446474
3-[1-(4-Methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446475
3-[1-[4-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 9975108
3-[1-(4-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040176
3-[1-[2-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10043410
3-[1-(4-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10064183
3-(1-Phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10085885
3-[1-(4-Chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357519

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10355633) is 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1.
What is the InChIKey of 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is OFULOUJEJXONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-7-13-20-15(10-6-1)18-19-16(20)17(11-12-17)14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 267.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10355633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).