4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride

C17H13FN4O2S — CID 3505569

IUPAC4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H13FN4O2S/c18-25(23,24)14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21)
InChIKeyAHCUZADLRZYYTM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.99
Rot. Bonds3

About 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride

4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride (PubChem CID 3505569) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
PubChem CID3505569
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H13FN4O2S/c18-25(23,24)14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21)
InChIKeyAHCUZADLRZYYTM-UHFFFAOYSA-N
XLogP2.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The IUPAC name of 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride (CID 3505569) is 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1.
What is the InChIKey of 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The InChIKey is AHCUZADLRZYYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-25(23,24)14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21).
What are the key properties of 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride has a molecular weight of 356.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 3505569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).