3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

C9H12N6O3S — CID 80518747

IUPAC3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(-c3cn[nH]n3)no2)C1
InChIInChI=1S/C9H12N6O3S/c16-19(17)2-1-10-6(5-19)3-8-12-9(14-18-8)7-4-11-15-13-7/h4,6,10H,1-3,5H2,(H,11,13,15)
InChIKeyVRDFOLZSOZARPZ-UHFFFAOYSA-N
MW284.30 g/mol
LogP-1.22
Rot. Bonds3

About 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80518747) has the molecular formula C9H12N6O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80518747
Molecular FormulaC9H12N6O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(-c3cn[nH]n3)no2)C1
InChIInChI=1S/C9H12N6O3S/c16-19(17)2-1-10-6(5-19)3-8-12-9(14-18-8)7-4-11-15-13-7/h4,6,10H,1-3,5H2,(H,11,13,15)
InChIKeyVRDFOLZSOZARPZ-UHFFFAOYSA-N
XLogP-1.22
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 80518747) is 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nc(-c3cn[nH]n3)no2)C1.
What is the InChIKey of 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is VRDFOLZSOZARPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3S/c16-19(17)2-1-10-6(5-19)3-8-12-9(14-18-8)7-4-11-15-13-7/h4,6,10H,1-3,5H2,(H,11,13,15).
What are the key properties of 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 284.30 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80518747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).