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

C40H40F6N12O3 — CID 160728131

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

1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 160728131) has the molecular formula C40H40F6N12O3 and a molecular weight of 850.83 g/mol. Its IUPAC name is 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• PubChem CID: 160728131
• Molecular Formula: C40H40F6N12O3
• Molecular Weight: 850.83 g/mol
• Exact Mass: 850.33
• IUPAC Name: 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• SMILES: Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cnc(C(C)N)nc1.Cc1cnc(C(C)NC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)nc1
• InChI: InChI=1S/C20H19F3N6O.C13H10F3N3O2.C7H11N3/c1-12-6-15(8-16(7-12)20(21,22)23)19-26-11-29(28-19)5-4-17(30)27-14(3)18-24-9-13(2)10-25-18;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-5-3-9-7(6(2)8)10-4-5/h4-11,14H,1-3H3,(H,27,30);2-7H,1H3,(H,20,21);3-4,6H,8H2,1-2H3/b5-4-;3-2-
• InChIKey: RTZAZIUBTKCKBI-XYTAPGKGSA-N
• XLogP: 7.35
• TPSA: 205.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.83
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 160728131) is 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

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

The canonical SMILES for 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cnc(C(C)N)nc1.Cc1cnc(C(C)NC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)nc1.

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

The InChIKey is RTZAZIUBTKCKBI-XYTAPGKGSA-N. The full InChI is InChI=1S/C20H19F3N6O.C13H10F3N3O2.C7H11N3/c1-12-6-15(8-16(7-12)20(21,22)23)19-26-11-29(28-19)5-4-17(30)27-14(3)18-24-9-13(2)10-25-18;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-5-3-9-7(6(2)8)10-4-5/h4-11,14H,1-3H3,(H,27,30);2-7H,1H3,(H,20,21);3-4,6H,8H2,1-2H3/b5-4-;3-2-;.

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

1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 850.83 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methylpyrimidin-2-yl)ethanamine;(Z)-N-[1-(5-methylpyrimidin-2-yl)ethyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 160728131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).