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

C14H16N4O4S — CID 167991426

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2n[nH]c(C3COc4ccccc4O3)n2)CC1
InChIInChI=1S/C14H16N4O4S/c19-23(20)7-5-18(6-8-23)14-15-13(16-17-14)12-9-21-10-3-1-2-4-11(10)22-12/h1-4,12H,5-9H2,(H,15,16,17)
InChIKeySKUWALUOEZYAQW-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.55
Rot. Bonds2

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

4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 167991426) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID167991426
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2n[nH]c(C3COc4ccccc4O3)n2)CC1
InChIInChI=1S/C14H16N4O4S/c19-23(20)7-5-18(6-8-23)14-15-13(16-17-14)12-9-21-10-3-1-2-4-11(10)22-12/h1-4,12H,5-9H2,(H,15,16,17)
InChIKeySKUWALUOEZYAQW-UHFFFAOYSA-N
XLogP0.55
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide (CID 167991426) is 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2n[nH]c(C3COc4ccccc4O3)n2)CC1.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SKUWALUOEZYAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-23(20)7-5-18(6-8-23)14-15-13(16-17-14)12-9-21-10-3-1-2-4-11(10)22-12/h1-4,12H,5-9H2,(H,15,16,17).
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide?
4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 336.37 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 167991426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).