2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H16N6O2S — CID 47772487

IUPAC2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc(=O)n2[nH]1
InChIInChI=1S/C21H16N6O2S/c22-19-25-20-23-15(11-16(28)27(20)26-19)12-30-21-24-17(13-7-3-1-4-8-13)18(29-21)14-9-5-2-6-10-14/h1-11H,12H2,(H3,22,23,25,26)
InChIKeyIDMKQMQFJIYIQB-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.61
Rot. Bonds5

About 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 47772487) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID47772487
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc(=O)n2[nH]1
InChIInChI=1S/C21H16N6O2S/c22-19-25-20-23-15(11-16(28)27(20)26-19)12-30-21-24-17(13-7-3-1-4-8-13)18(29-21)14-9-5-2-6-10-14/h1-11H,12H2,(H3,22,23,25,26)
InChIKeyIDMKQMQFJIYIQB-UHFFFAOYSA-N
XLogP3.61
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 47772487) is 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc(=O)n2[nH]1.
What is the InChIKey of 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IDMKQMQFJIYIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c22-19-25-20-23-15(11-16(28)27(20)26-19)12-30-21-24-17(13-7-3-1-4-8-13)18(29-21)14-9-5-2-6-10-14/h1-11H,12H2,(H3,22,23,25,26).
What are the key properties of 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 416.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 47772487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).