3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide

C10H13N5O2S — CID 80518981

IUPAC3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nnc3ncccn23)C1
InChIInChI=1S/C10H13N5O2S/c16-18(17)5-3-11-8(7-18)6-9-13-14-10-12-2-1-4-15(9)10/h1-2,4,8,11H,3,5-7H2
InChIKeyWURFPARHHYFIDA-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.95
Rot. Bonds2

About 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide

3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 80518981) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide
PubChem CID80518981
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nnc3ncccn23)C1
InChIInChI=1S/C10H13N5O2S/c16-18(17)5-3-11-8(7-18)6-9-13-14-10-12-2-1-4-15(9)10/h1-2,4,8,11H,3,5-7H2
InChIKeyWURFPARHHYFIDA-UHFFFAOYSA-N
XLogP-0.95
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide (CID 80518981) is 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nnc3ncccn23)C1.
What is the InChIKey of 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is WURFPARHHYFIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c16-18(17)5-3-11-8(7-18)6-9-13-14-10-12-2-1-4-15(9)10/h1-2,4,8,11H,3,5-7H2.
What are the key properties of 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide?
3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 267.31 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80518981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).