3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C21H18N8O2 — CID 11509874

IUPAC3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2nnc(-c3cccc(C#N)c3)o2)ccn1
InChIInChI=1S/C21H18N8O2/c1-30-17-11-15(6-7-23-17)19-25-27-21-28(8-3-9-29(19)21)13-18-24-26-20(31-18)16-5-2-4-14(10-16)12-22/h2,4-7,10-11H,3,8-9,13H2,1H3
InChIKeyUVKYTHVEYZNNSH-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.68
Rot. Bonds5

About 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 11509874) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID11509874
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2nnc(-c3cccc(C#N)c3)o2)ccn1
InChIInChI=1S/C21H18N8O2/c1-30-17-11-15(6-7-23-17)19-25-27-21-28(8-3-9-29(19)21)13-18-24-26-20(31-18)16-5-2-4-14(10-16)12-22/h2,4-7,10-11H,3,8-9,13H2,1H3
InChIKeyUVKYTHVEYZNNSH-UHFFFAOYSA-N
XLogP2.68
TPSA118.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 11509874) is 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is COc1cc(-c2nnc3n2CCCN3Cc2nnc(-c3cccc(C#N)c3)o2)ccn1.
What is the InChIKey of 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is UVKYTHVEYZNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-30-17-11-15(6-7-23-17)19-25-27-21-28(8-3-9-29(19)21)13-18-24-26-20(31-18)16-5-2-4-14(10-16)12-22/h2,4-7,10-11H,3,8-9,13H2,1H3.
What are the key properties of 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 414.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 11509874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).