3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C8H13N3O2S — CID 118491676

IUPAC3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2n1CC(S(C)(=O)=O)CC2
InChIInChI=1S/C8H13N3O2S/c1-6-9-10-8-4-3-7(5-11(6)8)14(2,12)13/h7H,3-5H2,1-2H3
InChIKeyVBDKYLJFZAMGAL-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.05
Rot. Bonds1

About 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 118491676) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID118491676
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2n1CC(S(C)(=O)=O)CC2
InChIInChI=1S/C8H13N3O2S/c1-6-9-10-8-4-3-7(5-11(6)8)14(2,12)13/h7H,3-5H2,1-2H3
InChIKeyVBDKYLJFZAMGAL-UHFFFAOYSA-N
XLogP-0.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 118491676) is 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is Cc1nnc2n1CC(S(C)(=O)=O)CC2.
What is the InChIKey of 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VBDKYLJFZAMGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-6-9-10-8-4-3-7(5-11(6)8)14(2,12)13/h7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 215.28 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfonyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 118491676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).