(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

C17H16F4N4O — CID 71250751

About (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 71250751) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 71250751
• Molecular Formula: C17H16F4N4O
• Molecular Weight: 368.33 g/mol
• Exact Mass: 368.13
• IUPAC Name: (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CCCC1
• InChI: InChI=1S/C17H16F4N4O/c18-10-12-7-13(9-14(8-12)17(19,20)21)16-22-11-25(23-16)6-3-15(26)24-4-1-2-5-24/h3,6-9,11H,1-2,4-5,10H2/b6-3-
• InChIKey: PKSXQPWWKAMRRG-UTCJRWHESA-N
• XLogP: 3.53
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.33
LogP ≤ 5	3.53
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 (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 71250751) is (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CCCC1.

What is the InChIKey of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is PKSXQPWWKAMRRG-UTCJRWHESA-N. The full InChI is InChI=1S/C17H16F4N4O/c18-10-12-7-13(9-14(8-12)17(19,20)21)16-22-11-25(23-16)6-3-15(26)24-4-1-2-5-24/h3,6-9,11H,1-2,4-5,10H2/b6-3-.

What are the key properties of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?

(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 368.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 71250751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).