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

C21H34N4 — CID 143333574

IUPACethane;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
SMILESC=C/C=C(\C=C)c1nnc(N(C)C)n1/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C17H22N4.2C2H6/c1-7-11-13-15(10-4)21-16(14(9-3)12-8-2)18-19-17(21)20(5)6;2*1-2/h7-13H,2-4H2,1,5-6H3;2*1-2H3/b11-7-,14-12+,15-13+;;
InChIKeyWRCXILRMFNLITL-KAYDMGDESA-N
MW342.53 g/mol
LogP5.75
Rot. Bonds7

About 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

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 (PubChem CID 143333574) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID143333574
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC Nameethane;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
SMILESC=C/C=C(\C=C)c1nnc(N(C)C)n1/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C17H22N4.2C2H6/c1-7-11-13-15(10-4)21-16(14(9-3)12-8-2)18-19-17(21)20(5)6;2*1-2/h7-13H,2-4H2,1,5-6H3;2*1-2H3/b11-7-,14-12+,15-13+;;
InChIKeyWRCXILRMFNLITL-KAYDMGDESA-N
XLogP5.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4-ethenyl-6-methylidenepyridin-1-ide
CID 123725012
4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride
CID 123843915
(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;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409266
(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
ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole
CID 144911748
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium
CID 166732902
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium
CID 166732903
ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine
CID 177049818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)c1nnc(N(C)C)n1/C(C=C)=C/C=C\C.CC.CC.
What is the InChIKey of 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?
The InChIKey is WRCXILRMFNLITL-KAYDMGDESA-N. The full InChI is InChI=1S/C17H22N4.2C2H6/c1-7-11-13-15(10-4)21-16(14(9-3)12-8-2)18-19-17(21)20(5)6;2*1-2/h7-13H,2-4H2,1,5-6H3;2*1-2H3/b11-7-,14-12+,15-13+;;.
What are the key properties of 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?
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 has a molecular weight of 342.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143333574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).