5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

C19H19N5O3 — CID 53172650

IUPAC5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1OC
InChIInChI=1S/C19H19N5O3/c1-11(2)24-15-9-12(5-7-14(15)21-23-24)18-20-19(27-22-18)13-6-8-16(25-3)17(10-13)26-4/h5-11H,1-4H3
InChIKeyRJNAERHMAAWVQC-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.75
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172650) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172650
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1OC
InChIInChI=1S/C19H19N5O3/c1-11(2)24-15-9-12(5-7-14(15)21-23-24)18-20-19(27-22-18)13-6-8-16(25-3)17(10-13)26-4/h5-11H,1-4H3
InChIKeyRJNAERHMAAWVQC-UHFFFAOYSA-N
XLogP3.75
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172625
3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53172639
5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172638
5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172652
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole
CID 46044246
5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172648
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
5-(3,4-dimethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138515
1-[5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]ethanol
CID 156522276
3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
CID 90112899

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172650) is 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is RJNAERHMAAWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11(2)24-15-9-12(5-7-14(15)21-23-24)18-20-19(27-22-18)13-6-8-16(25-3)17(10-13)26-4/h5-11H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 365.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).