2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile

C12H7FN6O — CID 7200008

IUPAC2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
SMILESN#CCn1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C12H7FN6O/c13-8-2-1-3-9(6-8)19-11-10(16-17-19)12(20)18(5-4-14)7-15-11/h1-3,6-7H,5H2
InChIKeyJBDGBJNILOBKPG-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.64
Rot. Bonds2

About 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile

2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile (PubChem CID 7200008) has the molecular formula C12H7FN6O and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
PubChem CID7200008
Molecular FormulaC12H7FN6O
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
SMILESN#CCn1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C12H7FN6O/c13-8-2-1-3-9(6-8)19-11-10(16-17-19)12(20)18(5-4-14)7-15-11/h1-3,6-7H,5H2
InChIKeyJBDGBJNILOBKPG-UHFFFAOYSA-N
XLogP0.64
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile (CID 7200008) is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile is N#CCn1cnc2c(nnn2-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The InChIKey is JBDGBJNILOBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN6O/c13-8-2-1-3-9(6-8)19-11-10(16-17-19)12(20)18(5-4-14)7-15-11/h1-3,6-7H,5H2.
What are the key properties of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile has a molecular weight of 270.23 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 7200008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).