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

C16H21N5O2S — CID 112956789

IUPAC3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(Nc2ccccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N5O2S/c1-3-21(13-8-9-24(22,23)11-13)16-19-15(10-17-20-16)18-14-7-5-4-6-12(14)2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyKLJCSELLJUDNMQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.94
Rot. Bonds5

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

3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112956789) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112956789
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(Nc2ccccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N5O2S/c1-3-21(13-8-9-24(22,23)11-13)16-19-15(10-17-20-16)18-14-7-5-4-6-12(14)2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyKLJCSELLJUDNMQ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
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
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
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
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946520
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112956784

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112956789) is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine is CCN(c1nncc(Nc2ccccc2C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KLJCSELLJUDNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-21(13-8-9-24(22,23)11-13)16-19-15(10-17-20-16)18-14-7-5-4-6-12(14)2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,19,20).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).