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

C19H21ClN4O — CID 123665549

IUPAC5-but-2-enylidene-3-(4-chlorohepta-2,4,6-trien-3-yl)-6-(methoxymethylidene)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=CC=C(Cl)C(=CC)c1nnc2c(C)nc(=COC)c(=CC=CC)n12
InChIInChI=1S/C19H21ClN4O/c1-6-9-11-17-16(12-25-5)21-13(4)18-22-23-19(24(17)18)14(8-3)15(20)10-7-2/h6-12H,2H2,1,3-5H3
InChIKeyDBUNOJODZMLVEQ-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 123665549) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-but-2-enylidene-3-(4-chlorohepta-2,4,6-trien-3-yl)-6-(methoxymethylidene)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID123665549
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name5-but-2-enylidene-3-(4-chlorohepta-2,4,6-trien-3-yl)-6-(methoxymethylidene)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=CC=C(Cl)C(=CC)c1nnc2c(C)nc(=COC)c(=CC=CC)n12
InChIInChI=1S/C19H21ClN4O/c1-6-9-11-17-16(12-25-5)21-13(4)18-22-23-19(24(17)18)14(8-3)15(20)10-7-2/h6-12H,2H2,1,3-5H3
InChIKeyDBUNOJODZMLVEQ-UHFFFAOYSA-N
XLogP2.89
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(3E)-3-[(5E,6E)-6-ethylidene-8-methyl-5-prop-2-enylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-methylhexa-3,5-dien-2-imine
CID 144548803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C(Cl)C(=CC)c1nnc2c(C)nc(=COC)c(=CC=CC)n12.
What is the InChIKey of 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?
The InChIKey is DBUNOJODZMLVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-6-9-11-17-16(12-25-5)21-13(4)18-22-23-19(24(17)18)14(8-3)15(20)10-7-2/h6-12H,2H2,1,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 356.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).