4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile

C19H20N6O — CID 127035365

IUPAC4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESCC(C)(C)n1nnc2c1CCC(c1nc(-c3ccc(C#N)cc3)no1)C2
InChIInChI=1S/C19H20N6O/c1-19(2,3)25-16-9-8-14(10-15(16)22-24-25)18-21-17(23-26-18)13-6-4-12(11-20)5-7-13/h4-7,14H,8-10H2,1-3H3
InChIKeyJRDUPVUUUYSETR-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.23
Rot. Bonds2

About 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile

4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile (PubChem CID 127035365) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile
PubChem CID127035365
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESCC(C)(C)n1nnc2c1CCC(c1nc(-c3ccc(C#N)cc3)no1)C2
InChIInChI=1S/C19H20N6O/c1-19(2,3)25-16-9-8-14(10-15(16)22-24-25)18-21-17(23-26-18)13-6-4-12(11-20)5-7-13/h4-7,14H,8-10H2,1-3H3
InChIKeyJRDUPVUUUYSETR-UHFFFAOYSA-N
XLogP3.23
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile (CID 127035365) is 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile is CC(C)(C)n1nnc2c1CCC(c1nc(-c3ccc(C#N)cc3)no1)C2.
What is the InChIKey of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is JRDUPVUUUYSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-19(2,3)25-16-9-8-14(10-15(16)22-24-25)18-21-17(23-26-18)13-6-4-12(11-20)5-7-13/h4-7,14H,8-10H2,1-3H3.
What are the key properties of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile?
4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 127035365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).