(E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C15H13F3N4O — CID 75407661

About (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

(E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 75407661) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• PubChem CID: 75407661
• Molecular Formula: C15H13F3N4O
• Molecular Weight: 322.29 g/mol
• Exact Mass: 322.10
• IUPAC Name: (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C15H13F3N4O/c16-15(17,18)14-20-19-12-10-21(8-9-22(12)14)13(23)7-6-11-4-2-1-3-5-11/h1-7H,8-10H2/b7-6+
• InChIKey: LTIIYTKXDQYDNW-VOTSOKGWSA-N
• XLogP: 2.35
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.29
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 75407661) is (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The InChIKey is LTIIYTKXDQYDNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-15(17,18)14-20-19-12-10-21(8-9-22(12)14)13(23)7-6-11-4-2-1-3-5-11/h1-7H,8-10H2/b7-6+.

What are the key properties of (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

(E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 322.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 75407661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).