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

C16H21N5O2S — CID 112955124

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCc1ccccc1Nc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-3-12-6-4-5-7-14(12)18-16-19-15(10-17-20-16)21(2)13-8-9-24(22,23)11-13/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyGFFNNQWUTPZWHO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.80
Rot. Bonds5

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

5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112955124) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112955124
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCc1ccccc1Nc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-3-12-6-4-5-7-14(12)18-16-19-15(10-17-20-16)21(2)13-8-9-24(22,23)11-13/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyGFFNNQWUTPZWHO-UHFFFAOYSA-N
XLogP1.80
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955184
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954006
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109372526
5-N-benzyl-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949278
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954687
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
CID 112955110

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112955124) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine is CCc1ccccc1Nc1nncc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is GFFNNQWUTPZWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-12-6-4-5-7-14(12)18-16-19-15(10-17-20-16)21(2)13-8-9-24(22,23)11-13/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).