3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile

C8H7N5O2 — CID 106525114

IUPAC3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(N)no2)c1C#N
InChIInChI=1S/C8H7N5O2/c1-4-5(3-9)6(12-14-4)2-7-11-8(10)13-15-7/h2H2,1H3,(H2,10,13)
InChIKeyOHSKSIBEJOAWDN-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.41
Rot. Bonds2

About 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile

3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 106525114) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile
PubChem CID106525114
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(N)no2)c1C#N
InChIInChI=1S/C8H7N5O2/c1-4-5(3-9)6(12-14-4)2-7-11-8(10)13-15-7/h2H2,1H3,(H2,10,13)
InChIKeyOHSKSIBEJOAWDN-UHFFFAOYSA-N
XLogP0.41
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile (CID 106525114) is 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(N)no2)c1C#N.
What is the InChIKey of 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is OHSKSIBEJOAWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-4-5(3-9)6(12-14-4)2-7-11-8(10)13-15-7/h2H2,1H3,(H2,10,13).
What are the key properties of 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 205.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106525114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).