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

C14H11F3N6O2 — CID 169342990

IUPACmethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C)c(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C14H11F3N6O2/c1-7-3-9(13(24)25-2)11(4-10(7)14(15,16)17)19-6-8(5-18)12-20-22-23-21-12/h3-4,6,19H,1-2H3,(H,20,21,22,23)
InChIKeyPEZNXXMETXPHAU-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.29
Rot. Bonds4

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

methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate (PubChem CID 169342990) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
PubChem CID169342990
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC Namemethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C)c(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C14H11F3N6O2/c1-7-3-9(13(24)25-2)11(4-10(7)14(15,16)17)19-6-8(5-18)12-20-22-23-21-12/h3-4,6,19H,1-2H3,(H,20,21,22,23)
InChIKeyPEZNXXMETXPHAU-UHFFFAOYSA-N
XLogP2.29
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(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 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate (CID 169342990) is methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate is COC(=O)c1cc(C)c(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate?
The InChIKey is PEZNXXMETXPHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c1-7-3-9(13(24)25-2)11(4-10(7)14(15,16)17)19-6-8(5-18)12-20-22-23-21-12/h3-4,6,19H,1-2H3,(H,20,21,22,23).
What are the key properties of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate?
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate has a molecular weight of 352.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 169342990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).