(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

C19H29N3O — CID 142840603

IUPAC(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
SMILESC/C=C/C.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O.C4H8/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-3-4-2/h2H,1,3-11H2;3-4H,1-2H3/b;4-3+
InChIKeyUWGPMFLIKHPZHK-SCBDLNNBSA-N
MW315.46 g/mol
LogP4.15
Rot. Bonds3

About (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

(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 (PubChem CID 142840603) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142840603
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(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
SMILESC/C=C/C.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O.C4H8/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-3-4-2/h2H,1,3-11H2;3-4H,1-2H3/b;4-3+
InChIKeyUWGPMFLIKHPZHK-SCBDLNNBSA-N
XLogP4.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
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
3-(3-Methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840605

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1.
What is the InChIKey of (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?
The InChIKey is UWGPMFLIKHPZHK-SCBDLNNBSA-N. The full InChI is InChI=1S/C15H21N3O.C4H8/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-3-4-2/h2H,1,3-11H2;3-4H,1-2H3/b;4-3+.
What are the key properties of (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?
(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 has a molecular weight of 315.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142840603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).