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

C20H28ClN3O — CID 142840494

IUPACacetylene;(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
SMILESC#C.C/C=C/Cl.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O.C3H5Cl.C2H2/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-2-3-4;1-2/h2H,1,3-11H2;2-3H,1H3;1-2H/b;3-2+;
InChIKeyMOKNFGUOKTUNHP-VQSZBRBVSA-N
MW361.92 g/mol
LogP4.58
Rot. Bonds3

About 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

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 (PubChem CID 142840494) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID142840494
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Nameacetylene;(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
SMILESC#C.C/C=C/Cl.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O.C3H5Cl.C2H2/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-2-3-4;1-2/h2H,1,3-11H2;2-3H,1H3;1-2H/b;3-2+;
InChIKeyMOKNFGUOKTUNHP-VQSZBRBVSA-N
XLogP4.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C/C=C/Cl.C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1.
What is the InChIKey of 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?
The InChIKey is MOKNFGUOKTUNHP-VQSZBRBVSA-N. The full InChI is InChI=1S/C15H21N3O.C3H5Cl.C2H2/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14;1-2-3-4;1-2/h2H,1,3-11H2;2-3H,1H3;1-2H/b;3-2+;.
What are the key properties of 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?
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 has a molecular weight of 361.92 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142840494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).