(1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine

C27H28F2N6O — CID 143020165

About (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine

(1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine (PubChem CID 143020165) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine
• PubChem CID: 143020165
• Molecular Formula: C27H28F2N6O
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine
• SMILES: C=C/C(C(=C)c1nncn1-c1cccc(F)c1F)=C(N)\N=C/Cc1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C27H28F2N6O/c1-3-22(19(2)27-33-32-18-35(27)24-6-4-5-23(28)25(24)29)26(30)31-12-11-20-7-9-21(10-8-20)17-34-13-15-36-16-14-34/h3-10,12,18H,1-2,11,13-17,30H2/b26-22+,31-12-
• InChIKey: OHADGTAVPULTMX-HZHDWTLQSA-N
• XLogP: 4.06
• TPSA: 81.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine?

The IUPAC name of (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine (CID 143020165) is (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine.

What is the SMILES notation for (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine?

The canonical SMILES for (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine is C=C/C(C(=C)c1nncn1-c1cccc(F)c1F)=C(N)\N=C/Cc1ccc(CN2CCOCC2)cc1.

What is the InChIKey of (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine?

The InChIKey is OHADGTAVPULTMX-HZHDWTLQSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-3-22(19(2)27-33-32-18-35(27)24-6-4-5-23(28)25(24)29)26(30)31-12-11-20-7-9-21(10-8-20)17-34-13-15-36-16-14-34/h3-10,12,18H,1-2,11,13-17,30H2/b26-22+,31-12-.

What are the key properties of (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine?

(1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine has a molecular weight of 490.56 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-2-ethenyl-1-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethylideneamino]buta-1,3-dien-1-amine is sourced from PubChem (CID 143020165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).