ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal

C25H37N5O — CID 143995695

IUPACethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
SMILESC=C.C=C/C=C(C(\C)=C/C)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1
InChIInChI=1S/C23H33N5O.C2H4/c1-7-12-14-19(10-4)24-17-20(15-16-29)25-23-26-22(27-28(23)11-5)21(13-8-2)18(6)9-3;1-2/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27);1-2H2/b14-12-,18-9-,19-10+,20-15-,21-13+;
InChIKeyWOGNFLJMYFZMFF-RIUWGBAVSA-N
MW423.61 g/mol
LogP5.59
Rot. Bonds12

About ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal

ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal (PubChem CID 143995695) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal.

Molecular Properties

Compound Nameethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
PubChem CID143995695
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Nameethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
SMILESC=C.C=C/C=C(C(\C)=C/C)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1
InChIInChI=1S/C23H33N5O.C2H4/c1-7-12-14-19(10-4)24-17-20(15-16-29)25-23-26-22(27-28(23)11-5)21(13-8-2)18(6)9-3;1-2/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27);1-2H2/b14-12-,18-9-,19-10+,20-15-,21-13+;
InChIKeyWOGNFLJMYFZMFF-RIUWGBAVSA-N
XLogP5.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane
CID 143995060
(Z)-2-N-(5-cyclohepta-1,4,6-trien-1-yl-2-methyl-1,2,4-triazol-3-yl)-1-N-ethylbut-2-ene-1,2-diamine;ethane;formaldehyde
CID 143995154
(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal
CID 143995061
(Z)-2-N-(5-cyclohepta-1,4,6-trien-1-yl-2-methyl-1,2,4-triazol-3-yl)-1-N-ethylbut-2-ene-1,2-diamine
CID 143995155
(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995696

Frequently Asked Questions

What is the IUPAC name of ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal?
The IUPAC name of ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal (CID 143995695) is ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal.
What is the SMILES notation for ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal?
The canonical SMILES for ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal is C=C.C=C/C=C(C(\C)=C/C)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1.
What is the InChIKey of ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal?
The InChIKey is WOGNFLJMYFZMFF-RIUWGBAVSA-N. The full InChI is InChI=1S/C23H33N5O.C2H4/c1-7-12-14-19(10-4)24-17-20(15-16-29)25-23-26-22(27-28(23)11-5)21(13-8-2)18(6)9-3;1-2/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27);1-2H2/b14-12-,18-9-,19-10+,20-15-,21-13+;.
What are the key properties of ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal?
ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal has a molecular weight of 423.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal is sourced from PubChem (CID 143995695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).