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

C18H22N6O — CID 127034895

IUPAC5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cn1
InChIInChI=1S/C18H22N6O/c1-11-5-6-13(10-19-11)16-20-17(25-22-16)12-7-8-15-14(9-12)21-23-24(15)18(2,3)4/h5-6,10,12H,7-9H2,1-4H3
InChIKeyACUZFUJPTKCPTR-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.06
Rot. Bonds2

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

5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 127034895) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID127034895
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cn1
InChIInChI=1S/C18H22N6O/c1-11-5-6-13(10-19-11)16-20-17(25-22-16)12-7-8-15-14(9-12)21-23-24(15)18(2,3)4/h5-6,10,12H,7-9H2,1-4H3
InChIKeyACUZFUJPTKCPTR-UHFFFAOYSA-N
XLogP3.06
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (CID 127034895) is 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cn1.
What is the InChIKey of 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is ACUZFUJPTKCPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-5-6-13(10-19-11)16-20-17(25-22-16)12-7-8-15-14(9-12)21-23-24(15)18(2,3)4/h5-6,10,12H,7-9H2,1-4H3.
What are the key properties of 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 338.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127034895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).