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

C17H14F9N7O2S — CID 162493012

IUPAC5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncnn2C)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H14F9N7O2S/c1-4-36(34,35)8-5-27-11(13-29-7-30-33(13)3)31-10(8)12-28-6-9(32(12)2)14(18,19)15(20,21)16(22,23)17(24,25)26/h5-7H,4H2,1-3H3
InChIKeySBIXNVLAWSZKGQ-UHFFFAOYSA-N
MW551.40 g/mol
LogP3.39
Rot. Bonds7

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

5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine (PubChem CID 162493012) has the molecular formula C17H14F9N7O2S and a molecular weight of 551.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
PubChem CID162493012
Molecular FormulaC17H14F9N7O2S
Molecular Weight551.40 g/mol
Exact Mass551.08
IUPAC Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncnn2C)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H14F9N7O2S/c1-4-36(34,35)8-5-27-11(13-29-7-30-33(13)3)31-10(8)12-28-6-9(32(12)2)14(18,19)15(20,21)16(22,23)17(24,25)26/h5-7H,4H2,1-3H3
InChIKeySBIXNVLAWSZKGQ-UHFFFAOYSA-N
XLogP3.39
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.40
LogP ≤ 53.39
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-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine (CID 162493012) is 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine is CCS(=O)(=O)c1cnc(-c2ncnn2C)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The InChIKey is SBIXNVLAWSZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F9N7O2S/c1-4-36(34,35)8-5-27-11(13-29-7-30-33(13)3)31-10(8)12-28-6-9(32(12)2)14(18,19)15(20,21)16(22,23)17(24,25)26/h5-7H,4H2,1-3H3.
What are the key properties of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine has a molecular weight of 551.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)pyrimidine is sourced from PubChem (CID 162493012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).