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

C17H16N4O2S — CID 16755848

IUPACmethyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyUZPAVLYUTWNUSX-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.63
Rot. Bonds6

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

methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate (PubChem CID 16755848) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate
PubChem CID16755848
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Namemethyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyUZPAVLYUTWNUSX-UHFFFAOYSA-N
XLogP3.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate?
The IUPAC name of methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate (CID 16755848) is methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate?
The InChIKey is UZPAVLYUTWNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-15(22)13-7-9-14(10-8-13)18-16-19-17(21-20-16)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate?
methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate has a molecular weight of 340.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)amino]benzoate is sourced from PubChem (CID 16755848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).