2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide

C13H22N4O2S — CID 102791668

IUPAC2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide
SMILESCC(C)C1NCCn2c1nnc2C1CCCCS1(=O)=O
InChIInChI=1S/C13H22N4O2S/c1-9(2)11-13-16-15-12(17(13)7-6-14-11)10-5-3-4-8-20(10,18)19/h9-11,14H,3-8H2,1-2H3
InChIKeyZBCAYMNNOXDKQU-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.22
Rot. Bonds2

About 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide

2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide (PubChem CID 102791668) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide
PubChem CID102791668
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide
SMILESCC(C)C1NCCn2c1nnc2C1CCCCS1(=O)=O
InChIInChI=1S/C13H22N4O2S/c1-9(2)11-13-16-15-12(17(13)7-6-14-11)10-5-3-4-8-20(10,18)19/h9-11,14H,3-8H2,1-2H3
InChIKeyZBCAYMNNOXDKQU-UHFFFAOYSA-N
XLogP1.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide (CID 102791668) is 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide is CC(C)C1NCCn2c1nnc2C1CCCCS1(=O)=O.
What is the InChIKey of 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide?
The InChIKey is ZBCAYMNNOXDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)11-13-16-15-12(17(13)7-6-14-11)10-5-3-4-8-20(10,18)19/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide?
2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide has a molecular weight of 298.41 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 102791668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).