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

C15H26N6O3S — CID 112945115

IUPAC3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(NCCN2CCOCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N6O3S/c1-2-21(13-3-10-25(22,23)12-13)15-18-14(11-17-19-15)16-4-5-20-6-8-24-9-7-20/h11,13H,2-10,12H2,1H3,(H,16,18,19)
InChIKeyMFPRAKUTNRQHFX-UHFFFAOYSA-N
MW370.48 g/mol
LogP-0.37
Rot. Bonds7

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

3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112945115) has the molecular formula C15H26N6O3S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112945115
Molecular FormulaC15H26N6O3S
Molecular Weight370.48 g/mol
Exact Mass370.18
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(NCCN2CCOCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N6O3S/c1-2-21(13-3-10-25(22,23)12-13)15-18-14(11-17-19-15)16-4-5-20-6-8-24-9-7-20/h11,13H,2-10,12H2,1H3,(H,16,18,19)
InChIKeyMFPRAKUTNRQHFX-UHFFFAOYSA-N
XLogP-0.37
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946520
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112956784
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344443
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112942972
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016730

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 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) is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is CCN(c1nncc(NCCN2CCOCC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MFPRAKUTNRQHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O3S/c1-2-21(13-3-10-25(22,23)12-13)15-18-14(11-17-19-15)16-4-5-20-6-8-24-9-7-20/h11,13H,2-10,12H2,1H3,(H,16,18,19).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 370.48 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).