2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile

C18H17FN6O — CID 127034894

IUPAC2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C18H17FN6O/c1-18(2,10-20)25-15-8-5-12(9-14(15)22-24-25)17-21-16(23-26-17)11-3-6-13(19)7-4-11/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyGXCVAGOKZOYKBO-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.00
Rot. Bonds3

About 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile

2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile (PubChem CID 127034894) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile
PubChem CID127034894
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C18H17FN6O/c1-18(2,10-20)25-15-8-5-12(9-14(15)22-24-25)17-21-16(23-26-17)11-3-6-13(19)7-4-11/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyGXCVAGOKZOYKBO-UHFFFAOYSA-N
XLogP3.00
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile (CID 127034894) is 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile is CC(C)(C#N)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2.
What is the InChIKey of 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile?
The InChIKey is GXCVAGOKZOYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-18(2,10-20)25-15-8-5-12(9-14(15)22-24-25)17-21-16(23-26-17)11-3-6-13(19)7-4-11/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile?
2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile has a molecular weight of 352.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 127034894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).