2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C8H13N5O3S — CID 54902133

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESNc1ncn(CC(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-10-6-13(11-8)5-7(14)12-1-3-17(15,16)4-2-12/h6H,1-5H2,(H2,9,11)
InChIKeyUYMNJDLIEYSAOC-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.88
Rot. Bonds2

About 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 54902133) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID54902133
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESNc1ncn(CC(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H13N5O3S/c9-8-10-6-13(11-8)5-7(14)12-1-3-17(15,16)4-2-12/h6H,1-5H2,(H2,9,11)
InChIKeyUYMNJDLIEYSAOC-UHFFFAOYSA-N
XLogP-1.88
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 54902133) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is Nc1ncn(CC(=O)N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is UYMNJDLIEYSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c9-8-10-6-13(11-8)5-7(14)12-1-3-17(15,16)4-2-12/h6H,1-5H2,(H2,9,11).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 259.29 g/mol, XLogP of -1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 54902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).