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

C18H15F6N3O4 — CID 88859482

IUPAC2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F6N3O4/c1-10(2)8-30-16(29)31-14(28)3-4-27-9-25-15(26-27)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h3-7,9-10H,8H2,1-2H3/b4-3-
InChIKeyOPRGEZWOIDOZJU-ARJAWSKDSA-N
MW451.32 g/mol
LogP4.79
Rot. Bonds5

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

2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 88859482) has the molecular formula C18H15F6N3O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID88859482
Molecular FormulaC18H15F6N3O4
Molecular Weight451.32 g/mol
Exact Mass451.10
IUPAC Name2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F6N3O4/c1-10(2)8-30-16(29)31-14(28)3-4-27-9-25-15(26-27)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h3-7,9-10H,8H2,1-2H3/b4-3-
InChIKeyOPRGEZWOIDOZJU-ARJAWSKDSA-N
XLogP4.79
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.79
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-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 88859482) is 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is OPRGEZWOIDOZJU-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H15F6N3O4/c1-10(2)8-30-16(29)31-14(28)3-4-27-9-25-15(26-27)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h3-7,9-10H,8H2,1-2H3/b4-3-.
What are the key properties of 2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 451.32 g/mol, XLogP of 4.79, 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-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 88859482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).