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

C18H13F9N6O2S — CID 162493025

IUPAC2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C18H13F9N6O2S/c1-3-36(34,35)10-7-9(12-28-5-4-6-29-12)8-30-11(10)13-31-32-14(33(13)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3
InChIKeyHNBXTKIELLJCQH-UHFFFAOYSA-N
MW548.39 g/mol
LogP4.05
Rot. Bonds7

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

2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine (PubChem CID 162493025) has the molecular formula C18H13F9N6O2S and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
PubChem CID162493025
Molecular FormulaC18H13F9N6O2S
Molecular Weight548.39 g/mol
Exact Mass548.07
IUPAC Name2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C18H13F9N6O2S/c1-3-36(34,35)10-7-9(12-28-5-4-6-29-12)8-30-11(10)13-31-32-14(33(13)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3
InChIKeyHNBXTKIELLJCQH-UHFFFAOYSA-N
XLogP4.05
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The IUPAC name of 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine (CID 162493025) is 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine is CCS(=O)(=O)c1cc(-c2ncccn2)cnc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The InChIKey is HNBXTKIELLJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N6O2S/c1-3-36(34,35)10-7-9(12-28-5-4-6-29-12)8-30-11(10)13-31-32-14(33(13)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3.
What are the key properties of 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine has a molecular weight of 548.39 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-6-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 162493025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).