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

C18H17N5O3 — CID 53172625

IUPAC5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCCn1nnc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc21
InChIInChI=1S/C18H17N5O3/c1-4-23-14-9-11(5-7-13(14)20-22-23)17-19-18(26-21-17)12-6-8-15(24-2)16(10-12)25-3/h5-10H,4H2,1-3H3
InChIKeyBIZSCJFZTNLPDY-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.19
Rot. Bonds5

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

5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172625) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172625
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCCn1nnc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc21
InChIInChI=1S/C18H17N5O3/c1-4-23-14-9-11(5-7-13(14)20-22-23)17-19-18(26-21-17)12-6-8-15(24-2)16(10-12)25-3/h5-10H,4H2,1-3H3
InChIKeyBIZSCJFZTNLPDY-UHFFFAOYSA-N
XLogP3.19
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172650
3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53172620
4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile
CID 53172634
N-[[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53172597
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 158805395
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
N-[1-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53172631
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
N-[4-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53095225
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172625) is 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole is CCn1nnc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc21.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is BIZSCJFZTNLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-4-23-14-9-11(5-7-13(14)20-22-23)17-19-18(26-21-17)12-6-8-15(24-2)16(10-12)25-3/h5-10H,4H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 351.37 g/mol, XLogP of 3.19, 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-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).