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

C17H15FN4O2S — CID 16755851

IUPACmethyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-15(23)11-6-8-13(9-7-11)19-16-20-17(22-21-16)25-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H2,19,20,21,22)
InChIKeyANVOVFUYYIRLNJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.77
Rot. Bonds6

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

methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755851) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755851
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Namemethyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-15(23)11-6-8-13(9-7-11)19-16-20-17(22-21-16)25-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H2,19,20,21,22)
InChIKeyANVOVFUYYIRLNJ-UHFFFAOYSA-N
XLogP3.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755851) is methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccccc3F)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is ANVOVFUYYIRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-24-15(23)11-6-8-13(9-7-11)19-16-20-17(22-21-16)25-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 358.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).