(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

C23H33N5O — CID 143995696

IUPAC(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)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1
InChIInChI=1S/C23H33N5O/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/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27)/b14-12-,18-9-,19-10+,20-15-,21-13+
InChIKeyYBOHEVVHMJZVCS-BJCBZKRZSA-N
MW395.55 g/mol
LogP4.79
Rot. Bonds12

About (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

(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 143995696) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is (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 Name(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 CID143995696
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name(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)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1
InChIInChI=1S/C23H33N5O/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/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27)/b14-12-,18-9-,19-10+,20-15-,21-13+
InChIKeyYBOHEVVHMJZVCS-BJCBZKRZSA-N
XLogP4.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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

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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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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 (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) is (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 (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 (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)/c1nc(N/C(=C\C=O)CNC(/C=C\CC)=C/C)n(CC)n1.
What is the InChIKey of (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 YBOHEVVHMJZVCS-BJCBZKRZSA-N. The full InChI is InChI=1S/C23H33N5O/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/h8-10,12-16,24H,2,7,11,17H2,1,3-6H3,(H,25,26,27)/b14-12-,18-9-,19-10+,20-15-,21-13+.
What are the key properties of (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?
(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 395.55 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 143995696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).