N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine

C12H20N4O2S — CID 105362481

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCC2CCS(=O)(=O)C2)nc1CC
InChIInChI=1S/C12H20N4O2S/c1-3-10-11(4-2)15-16-12(14-10)13-7-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14,16)
InChIKeyNNJJNDVCFQARBV-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.84
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine (PubChem CID 105362481) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
PubChem CID105362481
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(NCC2CCS(=O)(=O)C2)nc1CC
InChIInChI=1S/C12H20N4O2S/c1-3-10-11(4-2)15-16-12(14-10)13-7-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14,16)
InChIKeyNNJJNDVCFQARBV-UHFFFAOYSA-N
XLogP0.84
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine with MolForge

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Related Compounds

2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 95138074
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80822880
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine
CID 62858145
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
6-chloro-4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62864188
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 79904407
5-[[(5,6-diethyl-1,2,4-triazin-3-yl)amino]methyl]oxolane-2-carboxylic acid
CID 105362154
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine (CID 105362481) is N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine is CCc1nnc(NCC2CCS(=O)(=O)C2)nc1CC.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The InChIKey is NNJJNDVCFQARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-10-11(4-2)15-16-12(14-10)13-7-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine has a molecular weight of 284.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 105362481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).