5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine

C17H12F9N7O2S — CID 146587123

IUPAC5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H12F9N7O2S/c1-3-36(34,35)9-6-27-12(13-28-7-33(2)32-13)29-11(9)8-4-5-10(31-30-8)14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7H,3H2,1-2H3
InChIKeyPOWUPBOHEWCGGY-UHFFFAOYSA-N
MW549.38 g/mol
LogP3.45
Rot. Bonds7

About 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine

5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine (PubChem CID 146587123) has the molecular formula C17H12F9N7O2S and a molecular weight of 549.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine
PubChem CID146587123
Molecular FormulaC17H12F9N7O2S
Molecular Weight549.38 g/mol
Exact Mass549.06
IUPAC Name5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H12F9N7O2S/c1-3-36(34,35)9-6-27-12(13-28-7-33(2)32-13)29-11(9)8-4-5-10(31-30-8)14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7H,3H2,1-2H3
InChIKeyPOWUPBOHEWCGGY-UHFFFAOYSA-N
XLogP3.45
TPSA116.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine?
The IUPAC name of 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine (CID 146587123) is 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine?
The canonical SMILES for 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine is CCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine?
The InChIKey is POWUPBOHEWCGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9N7O2S/c1-3-36(34,35)9-6-27-12(13-28-7-33(2)32-13)29-11(9)8-4-5-10(31-30-8)14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine?
5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine has a molecular weight of 549.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(1-methyl-1,2,4-triazol-3-yl)-4-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridazin-3-yl]pyrimidine is sourced from PubChem (CID 146587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).