4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C16H16N6O — CID 71859145

IUPAC4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCc1nc(CC)n(Cc2nnc(-c3ccc(C#N)cc3)o2)n1
InChIInChI=1S/C16H16N6O/c1-3-13-18-14(4-2)22(21-13)10-15-19-20-16(23-15)12-7-5-11(9-17)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKeyMUYOPAMOAICSNA-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.37
Rot. Bonds5

About 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 71859145) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID71859145
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCc1nc(CC)n(Cc2nnc(-c3ccc(C#N)cc3)o2)n1
InChIInChI=1S/C16H16N6O/c1-3-13-18-14(4-2)22(21-13)10-15-19-20-16(23-15)12-7-5-11(9-17)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKeyMUYOPAMOAICSNA-UHFFFAOYSA-N
XLogP2.37
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 71859145) is 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CCc1nc(CC)n(Cc2nnc(-c3ccc(C#N)cc3)o2)n1.
What is the InChIKey of 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is MUYOPAMOAICSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-3-13-18-14(4-2)22(21-13)10-15-19-20-16(23-15)12-7-5-11(9-17)6-8-12/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 308.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 71859145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).