methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate

C12H12F3N3O3 — CID 155371759

IUPACmethyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate
SMILESC=C/C=C(\C=C/Cn1cnc(C(=O)OC)n1)OC(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c1-3-5-9(21-12(13,14)15)6-4-7-18-8-16-10(17-18)11(19)20-2/h3-6,8H,1,7H2,2H3/b6-4-,9-5+
InChIKeyWCXBZBGESXJUBA-QUNSIMLLSA-N
MW303.24 g/mol
LogP2.23
Rot. Bonds6

About methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate (PubChem CID 155371759) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate
PubChem CID155371759
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Namemethyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate
SMILESC=C/C=C(\C=C/Cn1cnc(C(=O)OC)n1)OC(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c1-3-5-9(21-12(13,14)15)6-4-7-18-8-16-10(17-18)11(19)20-2/h3-6,8H,1,7H2,2H3/b6-4-,9-5+
InChIKeyWCXBZBGESXJUBA-QUNSIMLLSA-N
XLogP2.23
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate
CID 166825724
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-1,2,4-triazole-3-carboxylate
CID 80279074
methyl 1-[(E)-but-2-enyl]-1,2,4-triazole-3-carboxylate
CID 81668229

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate (CID 155371759) is methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate is C=C/C=C(\C=C/Cn1cnc(C(=O)OC)n1)OC(F)(F)F.
What is the InChIKey of methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is WCXBZBGESXJUBA-QUNSIMLLSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-3-5-9(21-12(13,14)15)6-4-7-18-8-16-10(17-18)11(19)20-2/h3-6,8H,1,7H2,2H3/b6-4-,9-5+.
What are the key properties of methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 155371759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).