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

C21H28ClN3O — CID 142840408

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;ethane
SMILESCC.O=C1CC(c2nnc3n2CCCCCC3)(C2C=CC=C(Cl)C=C2)C1
InChIInChI=1S/C19H22ClN3O.C2H6/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;1-2/h5-7,9-10,14H,1-4,8,11-13H2;1-2H3
InChIKeyKHYGBSKVSZTRGH-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.89
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;ethane

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 (PubChem CID 142840408) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 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;ethane.

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;ethane
PubChem CID142840408
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
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;ethane
SMILESCC.O=C1CC(c2nnc3n2CCCCCC3)(C2C=CC=C(Cl)C=C2)C1
InChIInChI=1S/C19H22ClN3O.C2H6/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;1-2/h5-7,9-10,14H,1-4,8,11-13H2;1-2H3
InChIKeyKHYGBSKVSZTRGH-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.89
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;ethane with MolForge

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Related Compounds

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-(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
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;ethane?
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;ethane (CID 142840408) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is KHYGBSKVSZTRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O.C2H6/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;1-2/h5-7,9-10,14H,1-4,8,11-13H2;1-2H3.
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;ethane?
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 has a molecular weight of 373.93 g/mol, XLogP of 4.89, 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;ethane is sourced from PubChem (CID 142840408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).