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

C20H26N6O — CID 127035061

IUPAC4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H26N6O/c1-20(2,3)26-17-11-8-14(12-16(17)22-24-26)19-21-18(23-27-19)13-6-9-15(10-7-13)25(4)5/h6-7,9-10,14H,8,11-12H2,1-5H3
InChIKeyFCUQVHFTVGETGH-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.42
Rot. Bonds3

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

4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline (PubChem CID 127035061) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
PubChem CID127035061
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H26N6O/c1-20(2,3)26-17-11-8-14(12-16(17)22-24-26)19-21-18(23-27-19)13-6-9-15(10-7-13)25(4)5/h6-7,9-10,14H,8,11-12H2,1-5H3
InChIKeyFCUQVHFTVGETGH-UHFFFAOYSA-N
XLogP3.42
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.42
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]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline (CID 127035061) is 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cc1.
What is the InChIKey of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
The InChIKey is FCUQVHFTVGETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-20(2,3)26-17-11-8-14(12-16(17)22-24-26)19-21-18(23-27-19)13-6-9-15(10-7-13)25(4)5/h6-7,9-10,14H,8,11-12H2,1-5H3.
What are the key properties of 4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
4-[5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline has a molecular weight of 366.47 g/mol, XLogP of 3.42, 3 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]-N,N-dimethylaniline is sourced from PubChem (CID 127035061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).