3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine

C12H13FN4O2S — CID 169409434

IUPAC3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCCF)nn2)cc1
InChIInChI=1S/C12H13FN4O2S/c1-20(18,19)10-6-4-9(5-7-10)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyZXZKWWRNUHQDOX-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.24
Rot. Bonds5

About 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine

3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine (PubChem CID 169409434) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine
PubChem CID169409434
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCCF)nn2)cc1
InChIInChI=1S/C12H13FN4O2S/c1-20(18,19)10-6-4-9(5-7-10)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyZXZKWWRNUHQDOX-UHFFFAOYSA-N
XLogP1.24
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine (CID 169409434) is 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine is CS(=O)(=O)c1ccc(-c2nnc(CCCF)nn2)cc1.
What is the InChIKey of 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine?
The InChIKey is ZXZKWWRNUHQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-20(18,19)10-6-4-9(5-7-10)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine?
3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine has a molecular weight of 296.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-6-(4-methylsulfonylphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 169409434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).