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

C19H22FN5O — CID 127034893

IUPAC5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Cn1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C19H22FN5O/c1-19(2,3)11-25-16-9-6-13(10-15(16)22-24-25)18-21-17(23-26-18)12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyGVNGUSBOTCULBO-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.79
Rot. Bonds3

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

5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 127034893) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID127034893
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Cn1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C19H22FN5O/c1-19(2,3)11-25-16-9-6-13(10-15(16)22-24-25)18-21-17(23-26-18)12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyGVNGUSBOTCULBO-UHFFFAOYSA-N
XLogP3.79
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 127034893) is 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is CC(C)(C)Cn1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2.
What is the InChIKey of 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is GVNGUSBOTCULBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-19(2,3)11-25-16-9-6-13(10-15(16)22-24-25)18-21-17(23-26-18)12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3.
What are the key properties of 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 355.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127034893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).