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

C19H12FN7O2 — CID 27373355

IUPAC6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H12FN7O2/c20-13-8-6-12(7-9-13)17-22-15(29-24-17)10-26-11-21-18-16(19(26)28)23-25-27(18)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeySUMBVNGCOUMLDR-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.21
Rot. Bonds4

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

6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 27373355) has the molecular formula C19H12FN7O2 and a molecular weight of 389.35 g/mol. Its IUPAC name is 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID27373355
Molecular FormulaC19H12FN7O2
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H12FN7O2/c20-13-8-6-12(7-9-13)17-22-15(29-24-17)10-26-11-21-18-16(19(26)28)23-25-27(18)14-4-2-1-3-5-14/h1-9,11H,10H2
InChIKeySUMBVNGCOUMLDR-UHFFFAOYSA-N
XLogP2.21
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 27373355) is 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SUMBVNGCOUMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN7O2/c20-13-8-6-12(7-9-13)17-22-15(29-24-17)10-26-11-21-18-16(19(26)28)23-25-27(18)14-4-2-1-3-5-14/h1-9,11H,10H2.
What are the key properties of 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 389.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27373355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).