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

C16H14F7N7O2S — CID 146516976

IUPAC5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C16H14F7N7O2S/c1-4-33(31,32)8-5-24-11(12-26-7-29(2)28-12)27-10(8)13-25-6-9(30(13)3)14(17,18)15(19,20)16(21,22)23/h5-7H,4H2,1-3H3
InChIKeyBDHQOCQHIFHWDW-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.76
Rot. Bonds6

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

5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine (PubChem CID 146516976) has the molecular formula C16H14F7N7O2S and a molecular weight of 501.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine
PubChem CID146516976
Molecular FormulaC16H14F7N7O2S
Molecular Weight501.39 g/mol
Exact Mass501.08
IUPAC Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C16H14F7N7O2S/c1-4-33(31,32)8-5-24-11(12-26-7-29(2)28-12)27-10(8)13-25-6-9(30(13)3)14(17,18)15(19,20)16(21,22)23/h5-7H,4H2,1-3H3
InChIKeyBDHQOCQHIFHWDW-UHFFFAOYSA-N
XLogP2.76
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.76
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-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine (CID 146516976) is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine is CCS(=O)(=O)c1cnc(-c2ncn(C)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine?
The InChIKey is BDHQOCQHIFHWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F7N7O2S/c1-4-33(31,32)8-5-24-11(12-26-7-29(2)28-12)27-10(8)13-25-6-9(30(13)3)14(17,18)15(19,20)16(21,22)23/h5-7H,4H2,1-3H3.
What are the key properties of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine?
5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine has a molecular weight of 501.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine is sourced from PubChem (CID 146516976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).