2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C36H37ClF6N6O8 — CID 157306008

About 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 157306008) has the molecular formula C36H37ClF6N6O8 and a molecular weight of 831.17 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• PubChem CID: 157306008
• Molecular Formula: C36H37ClF6N6O8
• Molecular Weight: 831.17 g/mol
• Exact Mass: 830.23
• IUPAC Name: 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• SMILES: CC(C)COC(=O)Cl.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H18F3N3O4.C13H10F3N3O2.C5H9ClO2/c1-11(2)9-27-17(26)28-15(25)4-5-24-10-22-16(23-24)13-6-12(3)7-14(8-13)18(19,20)21;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-4(2)3-8-5(6)7/h4-8,10-11H,9H2,1-3H3;2-7H,1H3,(H,20,21);4H,3H2,1-2H3/b5-4-;3-2-
• InChIKey: BCMCJNVQEISGPY-XYTAPGKGSA-N
• XLogP: 8.92
• TPSA: 177.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.17
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 157306008) is 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

What is the SMILES notation for 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The canonical SMILES for 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CC(C)COC(=O)Cl.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The InChIKey is BCMCJNVQEISGPY-XYTAPGKGSA-N. The full InChI is InChI=1S/C18H18F3N3O4.C13H10F3N3O2.C5H9ClO2/c1-11(2)9-27-17(26)28-15(25)4-5-24-10-22-16(23-24)13-6-12(3)7-14(8-13)18(19,20)21;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-4(2)3-8-5(6)7/h4-8,10-11H,9H2,1-3H3;2-7H,1H3,(H,20,21);4H,3H2,1-2H3/b5-4-;3-2-;.

What are the key properties of 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 831.17 g/mol, XLogP of 8.92, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 157306008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).