[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane

C16H26N3P — CID 70858492

IUPAC[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
SMILESCCC1(c2nnc3n2CCCCCC3)CC=C(P)CC1
InChIInChI=1S/C16H26N3P/c1-2-16(10-8-13(20)9-11-16)15-18-17-14-7-5-3-4-6-12-19(14)15/h8H,2-7,9-12,20H2,1H3
InChIKeyDLVBAPPIWLEHFI-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.99
Rot. Bonds2

About [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane

[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane (PubChem CID 70858492) has the molecular formula C16H26N3P and a molecular weight of 291.38 g/mol. Its IUPAC name is [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane.

Molecular Properties

Compound Name[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
PubChem CID70858492
Molecular FormulaC16H26N3P
Molecular Weight291.38 g/mol
Exact Mass291.19
IUPAC Name[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
SMILESCCC1(c2nnc3n2CCCCCC3)CC=C(P)CC1
InChIInChI=1S/C16H26N3P/c1-2-16(10-8-13(20)9-11-16)15-18-17-14-7-5-3-4-6-12-19(14)15/h8H,2-7,9-12,20H2,1H3
InChIKeyDLVBAPPIWLEHFI-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane?
The IUPAC name of [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) is [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane.
What is the SMILES notation for [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane?
The canonical SMILES for [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane is CCC1(c2nnc3n2CCCCCC3)CC=C(P)CC1.
What is the InChIKey of [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane?
The InChIKey is DLVBAPPIWLEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N3P/c1-2-16(10-8-13(20)9-11-16)15-18-17-14-7-5-3-4-6-12-19(14)15/h8H,2-7,9-12,20H2,1H3.
What are the key properties of [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane?
[4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane has a molecular weight of 291.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane is sourced from PubChem (CID 70858492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).