methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate

C13H9F3N6O2 — CID 169343409

IUPACmethyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O2/c1-24-12(23)9-3-2-8(4-10(9)13(14,15)16)18-6-7(5-17)11-19-21-22-20-11/h2-4,6,18H,1H3,(H,19,20,21,22)
InChIKeyCGEUYVHGAOGPBY-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate

methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate (PubChem CID 169343409) has the molecular formula C13H9F3N6O2 and a molecular weight of 338.25 g/mol. Its IUPAC name is methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
PubChem CID169343409
Molecular FormulaC13H9F3N6O2
Molecular Weight338.25 g/mol
Exact Mass338.07
IUPAC Namemethyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O2/c1-24-12(23)9-3-2-8(4-10(9)13(14,15)16)18-6-7(5-17)11-19-21-22-20-11/h2-4,6,18H,1H3,(H,19,20,21,22)
InChIKeyCGEUYVHGAOGPBY-UHFFFAOYSA-N
XLogP1.98
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate (CID 169343409) is methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate?
The InChIKey is CGEUYVHGAOGPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O2/c1-24-12(23)9-3-2-8(4-10(9)13(14,15)16)18-6-7(5-17)11-19-21-22-20-11/h2-4,6,18H,1H3,(H,19,20,21,22).
What are the key properties of methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate?
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate has a molecular weight of 338.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 169343409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).