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

C16H21N5O2S — CID 112951706

IUPAC3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-2-21(11-13-6-4-3-5-7-13)16-19-15(10-17-20-16)18-14-8-9-24(22,23)12-14/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,18,19,20)
InChIKeyIYNLOLGIKFVOIU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.50
Rot. Bonds6

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

3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951706) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
PubChem CID112951706
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-2-21(11-13-6-4-3-5-7-13)16-19-15(10-17-20-16)18-14-8-9-24(22,23)12-14/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,18,19,20)
InChIKeyIYNLOLGIKFVOIU-UHFFFAOYSA-N
XLogP1.50
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112893028
5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
5-N-cycloheptyl-3-N,3-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112958313
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
2-N-benzyl-4-N-cyclopropyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882242
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
2-N-benzyl-4-N-cyclopropyl-2-N-ethyl-6-phenylpyrimidine-2,4-diamine
CID 112932954
N-benzyl-N-ethyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942585
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112861941

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine (CID 112951706) is 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1nncc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The InChIKey is IYNLOLGIKFVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-2-21(11-13-6-4-3-5-7-13)16-19-15(10-17-20-16)18-14-8-9-24(22,23)12-14/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,18,19,20).
What are the key properties of 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).