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

C17H21N5O4S — CID 112956842

IUPACmethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCN(c1nncc(Nc2ccc(C(=O)OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O4S/c1-3-22(14-8-9-27(24,25)11-14)17-20-15(10-18-21-17)19-13-6-4-12(5-7-13)16(23)26-2/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyDMXMWAXBYGLRCM-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.42
Rot. Bonds6

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

methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112956842) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112956842
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCN(c1nncc(Nc2ccc(C(=O)OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O4S/c1-3-22(14-8-9-27(24,25)11-14)17-20-15(10-18-21-17)19-13-6-4-12(5-7-13)16(23)26-2/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyDMXMWAXBYGLRCM-UHFFFAOYSA-N
XLogP1.42
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954123
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945115
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112956842) is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is CCN(c1nncc(Nc2ccc(C(=O)OC)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is DMXMWAXBYGLRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-22(14-8-9-27(24,25)11-14)17-20-15(10-18-21-17)19-13-6-4-12(5-7-13)16(23)26-2/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112956842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).