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

C11H10N4O2S — CID 23412186

IUPACmethyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cn[nH]c(=S)n2)c1
InChIInChI=1S/C11H10N4O2S/c1-17-10(16)7-3-2-4-8(5-7)13-9-6-12-15-11(18)14-9/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyBQOURXMOYYCNHT-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.06
Rot. Bonds3

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

methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate (PubChem CID 23412186) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
PubChem CID23412186
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Namemethyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cn[nH]c(=S)n2)c1
InChIInChI=1S/C11H10N4O2S/c1-17-10(16)7-3-2-4-8(5-7)13-9-6-12-15-11(18)14-9/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyBQOURXMOYYCNHT-UHFFFAOYSA-N
XLogP2.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
CID 82133986
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The IUPAC name of methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate (CID 23412186) is methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate is COC(=O)c1cccc(Nc2cn[nH]c(=S)n2)c1.
What is the InChIKey of methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The InChIKey is BQOURXMOYYCNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-17-10(16)7-3-2-4-8(5-7)13-9-6-12-15-11(18)14-9/h2-6H,1H3,(H2,13,14,15,18).
What are the key properties of methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate has a molecular weight of 262.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate is sourced from PubChem (CID 23412186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).