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

C18H18F3N3O4 — CID 88859483

IUPAC2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/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/h4-8,10-11H,9H2,1-3H3/b5-4-
InChIKeyYDAXVVBBJFIIPL-PLNGDYQASA-N
MW397.35 g/mol
LogP4.08
Rot. Bonds5

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

2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 88859483) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 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.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID88859483
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/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/h4-8,10-11H,9H2,1-3H3/b5-4-
InChIKeyYDAXVVBBJFIIPL-PLNGDYQASA-N
XLogP4.08
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 88859483) is 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
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?
The canonical SMILES for 2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is 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?
The InChIKey is YDAXVVBBJFIIPL-PLNGDYQASA-N. The full InChI is InChI=1S/C18H18F3N3O4/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/h4-8,10-11H,9H2,1-3H3/b5-4-.
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-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 397.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 88859483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).