methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate

C19H15F3N4O3 — CID 175151333

IUPACmethyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1cc(C=Cc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1N
InChIInChI=1S/C19H15F3N4O3/c1-28-18(27)15-10-12(2-8-16(15)23)3-9-17-24-11-26(25-17)13-4-6-14(7-5-13)29-19(20,21)22/h2-11H,23H2,1H3
InChIKeyNUWKOWMCSOIQTJ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate

methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate (PubChem CID 175151333) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
PubChem CID175151333
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Namemethyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1cc(C=Cc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1N
InChIInChI=1S/C19H15F3N4O3/c1-28-18(27)15-10-12(2-8-16(15)23)3-9-17-24-11-26(25-17)13-4-6-14(7-5-13)29-19(20,21)22/h2-11H,23H2,1H3
InChIKeyNUWKOWMCSOIQTJ-UHFFFAOYSA-N
XLogP3.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
CID 162598654
(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
CID 126643917
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate
CID 175152721
(1Z)-1-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
CID 126643724
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate?
The IUPAC name of methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate (CID 175151333) is methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate is COC(=O)c1cc(C=Cc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate?
The InChIKey is NUWKOWMCSOIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-28-18(27)15-10-12(2-8-16(15)23)3-9-17-24-11-26(25-17)13-4-6-14(7-5-13)29-19(20,21)22/h2-11H,23H2,1H3.
What are the key properties of methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate?
methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate has a molecular weight of 404.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate is sourced from PubChem (CID 175151333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).