3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol

C12H14N4O3S — CID 169409433

IUPAC3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCCO)nn2)cc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)10-6-4-9(5-7-10)12-15-13-11(14-16-12)3-2-8-17/h4-7,17H,2-3,8H2,1H3
InChIKeyQRWWUTKCLXJEJV-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.26
Rot. Bonds5

About 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol

3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol (PubChem CID 169409433) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol
PubChem CID169409433
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCCO)nn2)cc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)10-6-4-9(5-7-10)12-15-13-11(14-16-12)3-2-8-17/h4-7,17H,2-3,8H2,1H3
InChIKeyQRWWUTKCLXJEJV-UHFFFAOYSA-N
XLogP0.26
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol?
The IUPAC name of 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol (CID 169409433) is 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol?
The canonical SMILES for 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol is CS(=O)(=O)c1ccc(-c2nnc(CCCO)nn2)cc1.
What is the InChIKey of 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol?
The InChIKey is QRWWUTKCLXJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-20(18,19)10-6-4-9(5-7-10)12-15-13-11(14-16-12)3-2-8-17/h4-7,17H,2-3,8H2,1H3.
What are the key properties of 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol?
3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol has a molecular weight of 294.34 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazin-3-yl]propan-1-ol is sourced from PubChem (CID 169409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).