ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate

C20H18F3N5O2S — CID 1296331

IUPACethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H18F3N5O2S/c1-2-30-17(29)14-6-8-16(9-7-14)25-19(31)26-18-24-12-28(27-18)11-13-4-3-5-15(10-13)20(21,22)23/h3-10,12H,2,11H2,1H3,(H2,25,26,27,31)
InChIKeyXNEPEQQSPNYZKC-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate

ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate (PubChem CID 1296331) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate
PubChem CID1296331
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Nameethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H18F3N5O2S/c1-2-30-17(29)14-6-8-16(9-7-14)25-19(31)26-18-24-12-28(27-18)11-13-4-3-5-15(10-13)20(21,22)23/h3-10,12H,2,11H2,1H3,(H2,25,26,27,31)
InChIKeyXNEPEQQSPNYZKC-UHFFFAOYSA-N
XLogP4.33
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate (CID 1296331) is ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate?
The InChIKey is XNEPEQQSPNYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-2-30-17(29)14-6-8-16(9-7-14)25-19(31)26-18-24-12-28(27-18)11-13-4-3-5-15(10-13)20(21,22)23/h3-10,12H,2,11H2,1H3,(H2,25,26,27,31).
What are the key properties of ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate?
ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate has a molecular weight of 449.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 1296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).