propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C22H21F3N4O3 — CID 158499219

About propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 158499219) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 158499219
• Molecular Formula: C22H21F3N4O3
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.16
• IUPAC Name: propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: COc1ccc(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1
• InChI: InChI=1S/C22H21F3N4O3/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25/h5-13H,1-4H3
• InChIKey: HJRJYGIOVCRLKZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 158499219) is propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is COc1ccc(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1.

What is the InChIKey of propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is HJRJYGIOVCRLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25/h5-13H,1-4H3.

What are the key properties of propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 446.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 158499219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).