(Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C20H19F3N6O — CID 122518077

About (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 122518077) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• PubChem CID: 122518077
• Molecular Formula: C20H19F3N6O
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.16
• IUPAC Name: (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• SMILES: Cc1cc(-c2ncn(/C=C\C(=O)N(C)Cc3cnc(C)nc3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F3N6O/c1-13-6-16(8-17(7-13)20(21,22)23)19-26-12-29(27-19)5-4-18(30)28(3)11-15-9-24-14(2)25-10-15/h4-10,12H,11H2,1-3H3/b5-4-
• InChIKey: LEWVNKWVWQIUQZ-PLNGDYQASA-N
• XLogP: 3.50
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The IUPAC name of (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 122518077) is (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(-c2ncn(/C=C\C(=O)N(C)Cc3cnc(C)nc3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The InChIKey is LEWVNKWVWQIUQZ-PLNGDYQASA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-13-6-16(8-17(7-13)20(21,22)23)19-26-12-29(27-19)5-4-18(30)28(3)11-15-9-24-14(2)25-10-15/h4-10,12H,11H2,1-3H3/b5-4-.

What are the key properties of (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

(Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 416.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 122518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).