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

C19H25N3 — CID 10017413

IUPAC3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC1CCC1(c1ccccc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C19H25N3/c1-15-12-13-19(15,16-9-5-4-6-10-16)18-21-20-17-11-7-2-3-8-14-22(17)18/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3
InChIKeyBVAIEDKRBSDRIA-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.11
Rot. Bonds2

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

3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10017413) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10017413
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC1CCC1(c1ccccc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C19H25N3/c1-15-12-13-19(15,16-9-5-4-6-10-16)18-21-20-17-11-7-2-3-8-14-22(17)18/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3
InChIKeyBVAIEDKRBSDRIA-UHFFFAOYSA-N
XLogP4.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10017413) is 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CC1CCC1(c1ccccc1)c1nnc2n1CCCCCC2.
What is the InChIKey of 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is BVAIEDKRBSDRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-15-12-13-19(15,16-9-5-4-6-10-16)18-21-20-17-11-7-2-3-8-14-22(17)18/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3.
What are the key properties of 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 295.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10017413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).