8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C13H16N4O2S — CID 62585547

IUPAC8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(-c3ccc(S(C)(=O)=O)cc3)nnc21
InChIInChI=1S/C13H16N4O2S/c1-9-12-15-16-13(17(12)8-7-14-9)10-3-5-11(6-4-10)20(2,18)19/h3-6,9,14H,7-8H2,1-2H3
InChIKeyCBQRKVNRKOYZCR-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.01
Rot. Bonds2

About 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 62585547) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID62585547
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(-c3ccc(S(C)(=O)=O)cc3)nnc21
InChIInChI=1S/C13H16N4O2S/c1-9-12-15-16-13(17(12)8-7-14-9)10-3-5-11(6-4-10)20(2,18)19/h3-6,9,14H,7-8H2,1-2H3
InChIKeyCBQRKVNRKOYZCR-UHFFFAOYSA-N
XLogP1.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 62585547) is 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC1NCCn2c(-c3ccc(S(C)(=O)=O)cc3)nnc21.
What is the InChIKey of 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CBQRKVNRKOYZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-12-15-16-13(17(12)8-7-14-9)10-3-5-11(6-4-10)20(2,18)19/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 292.36 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 62585547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).