N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine

C14H22N4 — CID 126658837

IUPACN-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine
SMILESC=C/N=C/n1nc(CCCCCCC)nc1C=C
InChIInChI=1S/C14H22N4/c1-4-7-8-9-10-11-13-16-14(5-2)18(17-13)12-15-6-3/h5-6,12H,2-4,7-11H2,1H3/b15-12+
InChIKeyXDDLTRMJAKPJMI-NTCAYCPXSA-N
MW246.36 g/mol
LogP3.45
Rot. Bonds9

About N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine

N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine (PubChem CID 126658837) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound NameN-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine
PubChem CID126658837
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine
SMILESC=C/N=C/n1nc(CCCCCCC)nc1C=C
InChIInChI=1S/C14H22N4/c1-4-7-8-9-10-11-13-16-14(5-2)18(17-13)12-15-6-3/h5-6,12H,2-4,7-11H2,1H3/b15-12+
InChIKeyXDDLTRMJAKPJMI-NTCAYCPXSA-N
XLogP3.45
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine?
The IUPAC name of N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine (CID 126658837) is N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine is C=C/N=C/n1nc(CCCCCCC)nc1C=C.
What is the InChIKey of N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine?
The InChIKey is XDDLTRMJAKPJMI-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H22N4/c1-4-7-8-9-10-11-13-16-14(5-2)18(17-13)12-15-6-3/h5-6,12H,2-4,7-11H2,1H3/b15-12+.
What are the key properties of N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine?
N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine has a molecular weight of 246.36 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-1-(5-ethenyl-3-heptyl-1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 126658837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).