6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione

C9H14N4O4S — CID 4517118

IUPAC6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCCN(c1n[nH]c(=O)[nH]c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O4S/c1-2-13(6-3-4-18(16,17)5-6)7-8(14)10-9(15)12-11-7/h6H,2-5H2,1H3,(H2,10,12,14,15)
InChIKeyQJMGOBWCULSCOT-UHFFFAOYSA-N
MW274.30 g/mol
LogP-1.53
Rot. Bonds3

About 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 4517118) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID4517118
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCCN(c1n[nH]c(=O)[nH]c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O4S/c1-2-13(6-3-4-18(16,17)5-6)7-8(14)10-9(15)12-11-7/h6H,2-5H2,1H3,(H2,10,12,14,15)
InChIKeyQJMGOBWCULSCOT-UHFFFAOYSA-N
XLogP-1.53
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione (CID 4517118) is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione is CCN(c1n[nH]c(=O)[nH]c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is QJMGOBWCULSCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-2-13(6-3-4-18(16,17)5-6)7-8(14)10-9(15)12-11-7/h6H,2-5H2,1H3,(H2,10,12,14,15).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione?
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 274.30 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4517118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).