5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C22H23N5O4 — CID 20938065

IUPAC5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCc1cccc(-n2nnc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c2C)c1
InChIInChI=1S/C22H23N5O4/c1-6-14-8-7-9-16(10-14)27-13(2)19(24-26-27)22-23-21(25-31-22)15-11-17(28-3)20(30-5)18(12-15)29-4/h7-12H,6H2,1-5H3
InChIKeyHBHQTGMRAIHAGS-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.88
Rot. Bonds7

About 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 20938065) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID20938065
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCc1cccc(-n2nnc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c2C)c1
InChIInChI=1S/C22H23N5O4/c1-6-14-8-7-9-16(10-14)27-13(2)19(24-26-27)22-23-21(25-31-22)15-11-17(28-3)20(30-5)18(12-15)29-4/h7-12H,6H2,1-5H3
InChIKeyHBHQTGMRAIHAGS-UHFFFAOYSA-N
XLogP3.88
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 20938065) is 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is CCc1cccc(-n2nnc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c2C)c1.
What is the InChIKey of 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is HBHQTGMRAIHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-6-14-8-7-9-16(10-14)27-13(2)19(24-26-27)22-23-21(25-31-22)15-11-17(28-3)20(30-5)18(12-15)29-4/h7-12H,6H2,1-5H3.
What are the key properties of 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 421.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 20938065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).