(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C21H32ClN3 — CID 142840604

IUPAC(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1.CC/C=C(\C)Cl
InChIInChI=1S/C16H23N3.C5H9Cl/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15;1-3-4-5(2)6/h3H,1-2,4-12H2;4H,3H2,1-2H3/b;5-4+
InChIKeyLIJSWMVJNPQISJ-RCKHEGBHSA-N
MW361.96 g/mol
LogP6.10
Rot. Bonds4

About (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840604) has the molecular formula C21H32ClN3 and a molecular weight of 361.96 g/mol. Its IUPAC name is (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840604
Molecular FormulaC21H32ClN3
Molecular Weight361.96 g/mol
Exact Mass361.23
IUPAC Name(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1.CC/C=C(\C)Cl
InChIInChI=1S/C16H23N3.C5H9Cl/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15;1-3-4-5(2)6/h3H,1-2,4-12H2;4H,3H2,1-2H3/b;5-4+
InChIKeyLIJSWMVJNPQISJ-RCKHEGBHSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.96
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

3-[1-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840468
3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840593
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
3-[1-(4-Chlorocyclohexa-1,3-dien-1-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 68198691
[4-Ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
CID 70858492
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-[1-(4-Chlorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840617
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-(3-Methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840605
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840604) is (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is C=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1.CC/C=C(\C)Cl.
What is the InChIKey of (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is LIJSWMVJNPQISJ-RCKHEGBHSA-N. The full InChI is InChI=1S/C16H23N3.C5H9Cl/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15;1-3-4-5(2)6/h3H,1-2,4-12H2;4H,3H2,1-2H3/b;5-4+.
What are the key properties of (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 361.96 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).