ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate

C14H16N6O3S — CID 10497909

IUPACethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1
InChIInChI=1S/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)
InChIKeyBZWSRGZRHICVSK-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.38
Rot. Bonds3

About ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate

ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate (PubChem CID 10497909) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate
PubChem CID10497909
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Nameethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1
InChIInChI=1S/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)
InChIKeyBZWSRGZRHICVSK-UHFFFAOYSA-N
XLogP0.38
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate (CID 10497909) is ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1.
What is the InChIKey of ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate?
The InChIKey is BZWSRGZRHICVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19).
What are the key properties of ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate?
ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate has a molecular weight of 348.39 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-amino-1-(methylcarbamothioyl)-1,2,4-triazol-3-yl]anilino]-2-oxoacetate is sourced from PubChem (CID 10497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).