5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

C16H12FN5O2S — CID 20939168

IUPAC5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)n2o1
InChIInChI=1S/C16H12FN5O2S/c1-9-6-13-18-10(7-14(23)22(13)24-9)8-25-16-19-15(20-21-16)11-4-2-3-5-12(11)17/h2-7H,8H2,1H3,(H,19,20,21)
InChIKeyNZBFGKNIWDGXQG-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.81
Rot. Bonds4

About 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (PubChem CID 20939168) has the molecular formula C16H12FN5O2S and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
PubChem CID20939168
Molecular FormulaC16H12FN5O2S
Molecular Weight357.37 g/mol
Exact Mass357.07
IUPAC Name5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)n2o1
InChIInChI=1S/C16H12FN5O2S/c1-9-6-13-18-10(7-14(23)22(13)24-9)8-25-16-19-15(20-21-16)11-4-2-3-5-12(11)17/h2-7H,8H2,1H3,(H,19,20,21)
InChIKeyNZBFGKNIWDGXQG-UHFFFAOYSA-N
XLogP2.81
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The IUPAC name of 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (CID 20939168) is 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The canonical SMILES for 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is Cc1cc2nc(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)n2o1.
What is the InChIKey of 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The InChIKey is NZBFGKNIWDGXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2S/c1-9-6-13-18-10(7-14(23)22(13)24-9)8-25-16-19-15(20-21-16)11-4-2-3-5-12(11)17/h2-7H,8H2,1H3,(H,19,20,21).
What are the key properties of 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one has a molecular weight of 357.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is sourced from PubChem (CID 20939168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).