ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate

C16H19N5O4S — CID 112955077

IUPACethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19N5O4S/c1-2-25-15(22)12-5-3-4-6-13(12)19-14-9-17-21-16(20-14)18-11-7-8-26(23,24)10-11/h3-6,9,11H,2,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyMUAVGUKTNMVAJL-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.39
Rot. Bonds6

About ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate

ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112955077) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112955077
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Nameethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19N5O4S/c1-2-25-15(22)12-5-3-4-6-13(12)19-14-9-17-21-16(20-14)18-11-7-8-26(23,24)10-11/h3-6,9,11H,2,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyMUAVGUKTNMVAJL-UHFFFAOYSA-N
XLogP1.39
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112955077) is ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is MUAVGUKTNMVAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-2-25-15(22)12-5-3-4-6-13(12)19-14-9-17-21-16(20-14)18-11-7-8-26(23,24)10-11/h3-6,9,11H,2,7-8,10H2,1H3,(H2,18,19,20,21).
What are the key properties of ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 377.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).