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

C17H12F9N7O2S — CID 146517065

IUPAC5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H12F9N7O2S/c1-3-36(34,35)8-7-29-11(10-27-5-4-6-28-10)30-9(8)12-31-32-13(33(12)2)14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7H,3H2,1-2H3
InChIKeyQJTRTRZELYIAGD-UHFFFAOYSA-N
MW549.38 g/mol
LogP3.45
Rot. Bonds7

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

5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 146517065) has the molecular formula C17H12F9N7O2S and a molecular weight of 549.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine
PubChem CID146517065
Molecular FormulaC17H12F9N7O2S
Molecular Weight549.38 g/mol
Exact Mass549.06
IUPAC Name5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H12F9N7O2S/c1-3-36(34,35)8-7-29-11(10-27-5-4-6-28-10)30-9(8)12-31-32-13(33(12)2)14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7H,3H2,1-2H3
InChIKeyQJTRTRZELYIAGD-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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Related Compounds

CID 146466216
CID 146466216
CID 146516929
CID 146516929
CID 146516976
CID 146516976
CID 146516985
CID 146516985
CID 146517387
CID 146517387
CID 146587123
CID 146587123
CID 162493000
CID 162493000
CID 162493012
CID 162493012
CID 162493014
CID 162493014
CID 162493016
CID 162493016
CID 162493025
CID 162493025
CID 169742420
CID 169742420

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine (CID 146517065) is 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is QJTRTRZELYIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9N7O2S/c1-3-36(34,35)8-7-29-11(10-27-5-4-6-28-10)30-9(8)12-31-32-13(33(12)2)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-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine?
5-ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine 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-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 146517065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).