3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

C11H20N6O2S — CID 112944923

IUPAC3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1nncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H20N6O2S/c1-17(2)5-4-12-11-15-10(7-13-16-11)14-9-3-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H2,12,14,15,16)
InChIKeyKJVQDZAFSPGECE-UHFFFAOYSA-N
MW300.39 g/mol
LogP-0.56
Rot. Bonds6

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

3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944923) has the molecular formula C11H20N6O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112944923
Molecular FormulaC11H20N6O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1nncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H20N6O2S/c1-17(2)5-4-12-11-15-10(7-13-16-11)14-9-3-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H2,12,14,15,16)
InChIKeyKJVQDZAFSPGECE-UHFFFAOYSA-N
XLogP-0.56
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109252887
5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954978
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
CID 80786198

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (CID 112944923) is 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is CN(C)CCNc1nncc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KJVQDZAFSPGECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2S/c1-17(2)5-4-12-11-15-10(7-13-16-11)14-9-3-6-20(18,19)8-9/h7,9H,3-6,8H2,1-2H3,(H2,12,14,15,16).
What are the key properties of 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 300.39 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).