N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine

C18H23N5O — CID 123686842

IUPACN-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(=C\C)c1nnc2c(C)nc(=COC)/c(=C\CC)n12
InChIInChI=1S/C18H23N5O/c1-7-10-16-15(11-24-6)20-13(5)17-21-22-18(23(16)17)14(8-2)12(4)19-9-3/h8-11H,4,7H2,1-3,5-6H3/b14-8+,15-11?,16-10+,19-9+
InChIKeySWEQROLQCIUXRP-BTWFJSDHSA-N
MW325.42 g/mol
LogP2.02
Rot. Bonds5

About N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine

N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine (PubChem CID 123686842) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine
PubChem CID123686842
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(=C\C)c1nnc2c(C)nc(=COC)/c(=C\CC)n12
InChIInChI=1S/C18H23N5O/c1-7-10-16-15(11-24-6)20-13(5)17-21-22-18(23(16)17)14(8-2)12(4)19-9-3/h8-11H,4,7H2,1-3,5-6H3/b14-8+,15-11?,16-10+,19-9+
InChIKeySWEQROLQCIUXRP-BTWFJSDHSA-N
XLogP2.02
TPSA64.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-But-2-enylidene-3-(4-chlorohepta-2,4,6-trien-3-yl)-6-(methoxymethylidene)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 123665549

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine?
The IUPAC name of N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine (CID 123686842) is N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine?
The canonical SMILES for N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine is C=C(/N=C/C)/C(=C\C)c1nnc2c(C)nc(=COC)/c(=C\CC)n12.
What is the InChIKey of N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine?
The InChIKey is SWEQROLQCIUXRP-BTWFJSDHSA-N. The full InChI is InChI=1S/C18H23N5O/c1-7-10-16-15(11-24-6)20-13(5)17-21-22-18(23(16)17)14(8-2)12(4)19-9-3/h8-11H,4,7H2,1-3,5-6H3/b14-8+,15-11?,16-10+,19-9+.
What are the key properties of N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine?
N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine has a molecular weight of 325.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[(5E)-6-(methoxymethylidene)-8-methyl-5-propylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]penta-1,3-dien-2-yl]ethanimine is sourced from PubChem (CID 123686842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).