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

C18H18N4O2S — CID 16755849

IUPACmethyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-5-3-4-6-14(12)11-25-18-20-17(21-22-18)19-15-9-7-13(8-10-15)16(23)24-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyKZOPEWSVPNZBQH-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.94
Rot. Bonds6

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

methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755849) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755849
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-5-3-4-6-14(12)11-25-18-20-17(21-22-18)19-15-9-7-13(8-10-15)16(23)24-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyKZOPEWSVPNZBQH-UHFFFAOYSA-N
XLogP3.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.94
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-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755849) is methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is KZOPEWSVPNZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-5-3-4-6-14(12)11-25-18-20-17(21-22-18)19-15-9-7-13(8-10-15)16(23)24-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 354.44 g/mol, XLogP of 3.94, 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-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).