methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate

C17H14F2N4O2S — CID 16755952

IUPACmethyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C17H14F2N4O2S/c1-25-15(24)11-3-5-12(6-4-11)20-16-21-17(23-22-16)26-9-10-2-7-13(18)14(19)8-10/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyWJUVOKOQWNBXMR-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.91
Rot. Bonds6

About methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate

methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755952) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755952
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Namemethyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C17H14F2N4O2S/c1-25-15(24)11-3-5-12(6-4-11)20-16-21-17(23-22-16)26-9-10-2-7-13(18)14(19)8-10/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyWJUVOKOQWNBXMR-UHFFFAOYSA-N
XLogP3.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755952) is methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is WJUVOKOQWNBXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c1-25-15(24)11-3-5-12(6-4-11)20-16-21-17(23-22-16)26-9-10-2-7-13(18)14(19)8-10/h2-8H,9H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 376.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).