(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate

C43H40ClF6N9O7 — CID 160729500

About (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate

(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate (PubChem CID 160729500) has the molecular formula C43H40ClF6N9O7 and a molecular weight of 944.29 g/mol. Its IUPAC name is (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate.

Molecular Properties

• Compound Name: (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate
• PubChem CID: 160729500
• Molecular Formula: C43H40ClF6N9O7
• Molecular Weight: 944.29 g/mol
• Exact Mass: 943.26
• IUPAC Name: (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate
• SMILES: CC(C)COC(=O)Cl.COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1
• InChI: InChI=1S/C19H16F3N5O2.C19H15F3N4O3.C5H9ClO2/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12;1-11-5-13(7-14(6-11)19(20,21)22)17-24-10-26(25-17)9-15(18(27)28)12-3-4-16(29-2)23-8-12;1-4(2)3-8-5(6)7/h3-10H,1-2H3,(H2,23,28);3-10H,1-2H3,(H,27,28);4H,3H2,1-2H3/b2*15-9+
• InChIKey: RUDJNLVUNWGMSB-CGZWKZIFSA-N
• XLogP: 8.94
• TPSA: 212.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.29
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate?

The IUPAC name of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate (CID 160729500) is (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate.

What is the SMILES notation for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate?

The canonical SMILES for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1.

What is the InChIKey of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate?

The InChIKey is RUDJNLVUNWGMSB-CGZWKZIFSA-N. The full InChI is InChI=1S/C19H16F3N5O2.C19H15F3N4O3.C5H9ClO2/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12;1-11-5-13(7-14(6-11)19(20,21)22)17-24-10-26(25-17)9-15(18(27)28)12-3-4-16(29-2)23-8-12;1-4(2)3-8-5(6)7/h3-10H,1-2H3,(H2,23,28);3-10H,1-2H3,(H,27,28);4H,3H2,1-2H3/b2*15-9+;.

What are the key properties of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate?

(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate has a molecular weight of 944.29 g/mol, XLogP of 8.94, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropyl carbonochloridate is sourced from PubChem (CID 160729500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).