6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C14H11N7O2 — CID 51106016

IUPAC6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1noc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)n1
InChIInChI=1S/C14H11N7O2/c1-9-16-11(23-18-9)7-20-8-15-13-12(14(20)22)17-19-21(13)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyGTRWDCLGVBEGIA-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.72
Rot. Bonds3

About 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 51106016) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID51106016
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1noc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)n1
InChIInChI=1S/C14H11N7O2/c1-9-16-11(23-18-9)7-20-8-15-13-12(14(20)22)17-19-21(13)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyGTRWDCLGVBEGIA-UHFFFAOYSA-N
XLogP0.72
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 51106016) is 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is Cc1noc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)n1.
What is the InChIKey of 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GTRWDCLGVBEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O2/c1-9-16-11(23-18-9)7-20-8-15-13-12(14(20)22)17-19-21(13)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 309.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 51106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).