(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

C18H21N5 — CID 144548803

IUPAC(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
SMILESC=C/C=C(C(\C)=N\C)/c1nnc2c(C)nc(=C/C)/c(=C\C=C)n12
InChIInChI=1S/C18H21N5/c1-7-10-14(12(4)19-6)18-22-21-17-13(5)20-15(9-3)16(11-8-2)23(17)18/h7-11H,1-2H2,3-6H3/b14-10+,15-9+,16-11+,19-12+
InChIKeyVZXWNZGRJRLHKC-DEDVITTHSA-N
MW307.40 g/mol
LogP1.86
Rot. Bonds4

About (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

(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 (PubChem CID 144548803) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144548803
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name(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
SMILESC=C/C=C(C(\C)=N\C)/c1nnc2c(C)nc(=C/C)/c(=C\C=C)n12
InChIInChI=1S/C18H21N5/c1-7-10-14(12(4)19-6)18-22-21-17-13(5)20-15(9-3)16(11-8-2)23(17)18/h7-11H,1-2H2,3-6H3/b14-10+,15-9+,16-11+,19-12+
InChIKeyVZXWNZGRJRLHKC-DEDVITTHSA-N
XLogP1.86
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517831
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CID 60042571
CID 91107915
CID 91107915
5,6-Bis(ethenyl)-3-methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123240038
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
5-Ethenyl-3,6-dimethyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123987415
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
CID 142902860
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333571
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 143333574
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
CID 143344509

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(C(\C)=N\C)/c1nnc2c(C)nc(=C/C)/c(=C\C=C)n12.
What is the InChIKey of (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?
The InChIKey is VZXWNZGRJRLHKC-DEDVITTHSA-N. The full InChI is InChI=1S/C18H21N5/c1-7-10-14(12(4)19-6)18-22-21-17-13(5)20-15(9-3)16(11-8-2)23(17)18/h7-11H,1-2H2,3-6H3/b14-10+,15-9+,16-11+,19-12+.
What are the key properties of (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?
(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 has a molecular weight of 307.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).