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

C17H20ClN3 — CID 10357519

IUPAC3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C17H20ClN3/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-15-5-3-1-2-4-12-21(15)16/h6-9H,1-5,10-12H2
InChIKeyRWLLTYVPGSHWBD-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.13
Rot. Bonds2

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

3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10357519) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10357519
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C17H20ClN3/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-15-5-3-1-2-4-12-21(15)16/h6-9H,1-5,10-12H2
InChIKeyRWLLTYVPGSHWBD-UHFFFAOYSA-N
XLogP4.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10357519) is 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is RWLLTYVPGSHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-14-8-6-13(7-9-14)17(10-11-17)16-20-19-15-5-3-1-2-4-12-21(15)16/h6-9H,1-5,10-12H2.
What are the key properties of 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 301.82 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10357519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).