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

C18H15F3N4O4 — CID 123355237

IUPAC2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O4/c1-11(2)9-28-17(27)29-15(26)3-4-25-10-23-16(24-25)13-5-12(8-22)6-14(7-13)18(19,20)21/h3-7,10-11H,9H2,1-2H3
InChIKeyBFDIPOVQXNSEHA-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.64
Rot. Bonds5

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

2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 123355237) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID123355237
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O4/c1-11(2)9-28-17(27)29-15(26)3-4-25-10-23-16(24-25)13-5-12(8-22)6-14(7-13)18(19,20)21/h3-7,10-11H,9H2,1-2H3
InChIKeyBFDIPOVQXNSEHA-UHFFFAOYSA-N
XLogP3.64
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
ethyl (Z)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386396
ethyl (E)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503668
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 123355237) is 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(C#N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is BFDIPOVQXNSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-11(2)9-28-17(27)29-15(26)3-4-25-10-23-16(24-25)13-5-12(8-22)6-14(7-13)18(19,20)21/h3-7,10-11H,9H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 408.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 123355237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).