3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one

C19H22ClN3O — CID 142840409

IUPAC3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
SMILESO=C1CC(c2nnc3n2CCCCCC3)(C2C=CC=C(Cl)C=C2)C1
InChIInChI=1S/C19H22ClN3O/c20-15-7-5-6-14(9-10-15)19(12-16(24)13-19)18-22-21-17-8-3-1-2-4-11-23(17)18/h5-7,9-10,14H,1-4,8,11-13H2
InChIKeyVOMMSHNYOLZTPY-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.86
Rot. Bonds2

About 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one

3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one (PubChem CID 142840409) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
PubChem CID142840409
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
SMILESO=C1CC(c2nnc3n2CCCCCC3)(C2C=CC=C(Cl)C=C2)C1
InChIInChI=1S/C19H22ClN3O/c20-15-7-5-6-14(9-10-15)19(12-16(24)13-19)18-22-21-17-8-3-1-2-4-11-23(17)18/h5-7,9-10,14H,1-4,8,11-13H2
InChIKeyVOMMSHNYOLZTPY-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one with MolForge

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Related Compounds

3-(4-Chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one;ethane
CID 142840408
acetylene;(E)-1-chloroprop-1-ene;3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
CID 142840494
3-[(2Z,4E)-4-chlorohexa-2,4-dienyl]-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
CID 142840584
(E)-but-2-ene;3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
CID 142840603
3-(5,6,7,8,9,10-Hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
CID 142840495

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one?
The IUPAC name of 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one (CID 142840409) is 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one?
The canonical SMILES for 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one is O=C1CC(c2nnc3n2CCCCCC3)(C2C=CC=C(Cl)C=C2)C1.
What is the InChIKey of 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one?
The InChIKey is VOMMSHNYOLZTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-15-7-5-6-14(9-10-15)19(12-16(24)13-19)18-22-21-17-8-3-1-2-4-11-23(17)18/h5-7,9-10,14H,1-4,8,11-13H2.
What are the key properties of 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one?
3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one has a molecular weight of 343.86 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one is sourced from PubChem (CID 142840409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).