5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole

C21H23N5O2 — CID 158805395

IUPAC5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(C)cc1-c1noc(-c2ccc3c(c2)nnn3CC(C)(C)C)n1
InChIInChI=1S/C21H23N5O2/c1-13-6-9-18(27-5)15(10-13)19-22-20(28-24-19)14-7-8-17-16(11-14)23-25-26(17)12-21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyZNPYKUDGWRJQBB-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.51
Rot. Bonds4

About 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole

5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole (PubChem CID 158805395) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
PubChem CID158805395
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(C)cc1-c1noc(-c2ccc3c(c2)nnn3CC(C)(C)C)n1
InChIInChI=1S/C21H23N5O2/c1-13-6-9-18(27-5)15(10-13)19-22-20(28-24-19)14-7-8-17-16(11-14)23-25-26(17)12-21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyZNPYKUDGWRJQBB-UHFFFAOYSA-N
XLogP4.51
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172625
ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium
CID 158522568
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 145064896
3-[5-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 62505441
3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 53095322
5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172650
5-(2-bromophenyl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095306
2-tert-butyl-5-(2-methoxy-5-methylphenyl)tetrazole
CID 67057172
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
1-ethyl-N-(2-methoxy-5-methylphenyl)benzotriazole-5-carboxamide
CID 26709742
[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol
CID 170026869

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole (CID 158805395) is 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole is COc1ccc(C)cc1-c1noc(-c2ccc3c(c2)nnn3CC(C)(C)C)n1.
What is the InChIKey of 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZNPYKUDGWRJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-6-9-18(27-5)15(10-13)19-22-20(28-24-19)14-7-8-17-16(11-14)23-25-26(17)12-21(2,3)4/h6-11H,12H2,1-5H3.
What are the key properties of 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole?
5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 377.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 158805395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).