(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one

C24H20F6N4O — CID 166136756

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one (PubChem CID 166136756) has the molecular formula C24H20F6N4O and a molecular weight of 494.44 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one
• PubChem CID: 166136756
• Molecular Formula: C24H20F6N4O
• Molecular Weight: 494.44 g/mol
• Exact Mass: 494.15
• IUPAC Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one
• SMILES: CC(C)C1CC1C(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1
• InChI: InChI=1S/C24H20F6N4O/c1-13(2)18-10-19(18)21(35)20(14-3-5-31-6-4-14)11-34-12-32-22(33-34)15-7-16(23(25,26)27)9-17(8-15)24(28,29)30/h3-9,11-13,18-19H,10H2,1-2H3/b20-11+
• InChIKey: CONMCSYSBANCNN-RGVLZGJSSA-N
• XLogP: 6.24
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one (CID 166136756) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one is CC(C)C1CC1C(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1.

What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one?

The InChIKey is CONMCSYSBANCNN-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H20F6N4O/c1-13(2)18-10-19(18)21(35)20(14-3-5-31-6-4-14)11-34-12-32-22(33-34)15-7-16(23(25,26)27)9-17(8-15)24(28,29)30/h3-9,11-13,18-19H,10H2,1-2H3/b20-11+.

What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one?

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one has a molecular weight of 494.44 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 166136756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).