3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

C18H20FN5O — CID 127035366

IUPAC3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)n1nnc2c1CCC(c1noc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H20FN5O/c1-18(2,3)24-15-9-6-12(10-14(15)21-23-24)16-20-17(25-22-16)11-4-7-13(19)8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3
InChIKeyKYYYUWVCMXMIGZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.49
Rot. Bonds2

About 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 127035366) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID127035366
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)n1nnc2c1CCC(c1noc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H20FN5O/c1-18(2,3)24-15-9-6-12(10-14(15)21-23-24)16-20-17(25-22-16)11-4-7-13(19)8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3
InChIKeyKYYYUWVCMXMIGZ-UHFFFAOYSA-N
XLogP3.49
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 127035366) is 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole is CC(C)(C)n1nnc2c1CCC(c1noc(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is KYYYUWVCMXMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-18(2,3)24-15-9-6-12(10-14(15)21-23-24)16-20-17(25-22-16)11-4-7-13(19)8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3.
What are the key properties of 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 341.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127035366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).