5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

C15H19N5O4S — CID 112955032

IUPAC5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C15H19N5O4S/c1-23-11-3-4-13(24-2)12(7-11)18-14-8-16-20-15(19-14)17-10-5-6-25(21,22)9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyKJGXQJUVWNGFOT-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.23
Rot. Bonds6

About 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112955032) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112955032
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C15H19N5O4S/c1-23-11-3-4-13(24-2)12(7-11)18-14-8-16-20-15(19-14)17-10-5-6-25(21,22)9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyKJGXQJUVWNGFOT-UHFFFAOYSA-N
XLogP1.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
3-N-cyclohexyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942500
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112941745
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942501
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
5-N-(5-chloro-2-methoxyphenyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939408
3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112955077
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
3-N-tert-butyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959071

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (CID 112955032) is 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is COc1ccc(OC)c(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KJGXQJUVWNGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-23-11-3-4-13(24-2)12(7-11)18-14-8-16-20-15(19-14)17-10-5-6-25(21,22)9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 365.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).