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

C22H23N3 — CID 20724867

IUPAC3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC(=C(\c1ccccc1)c1nnc2n1CCCCCC2)\c1ccccc1
InChIInChI=1S/C22H23N3/c1-2-10-16-25-21(15-9-1)23-24-22(25)20(19-13-7-4-8-14-19)17-18-11-5-3-6-12-18/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+
InChIKeyLYSACAKBJVJMMC-LVZFUZTISA-N
MW329.45 g/mol
LogP4.98
Rot. Bonds3

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

3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 20724867) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID20724867
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC(=C(\c1ccccc1)c1nnc2n1CCCCCC2)\c1ccccc1
InChIInChI=1S/C22H23N3/c1-2-10-16-25-21(15-9-1)23-24-22(25)20(19-13-7-4-8-14-19)17-18-11-5-3-6-12-18/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+
InChIKeyLYSACAKBJVJMMC-LVZFUZTISA-N
XLogP4.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(Z)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135878188
(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
CID 135576433
3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 76862590
3-(2-chlorophenyl)-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 4829404
(E)-3-(2,6-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6113284
(E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6047801
[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-chlorobenzoate
CID 6000891
CID 173126547
CID 173126547
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
(E)-3-(4-ethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6274410
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 20724867) is 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is C(=C(\c1ccccc1)c1nnc2n1CCCCCC2)\c1ccccc1.
What is the InChIKey of 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is LYSACAKBJVJMMC-LVZFUZTISA-N. The full InChI is InChI=1S/C22H23N3/c1-2-10-16-25-21(15-9-1)23-24-22(25)20(19-13-7-4-8-14-19)17-18-11-5-3-6-12-18/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+.
What are the key properties of 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 329.45 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,2-diphenylethenyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 20724867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).