3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

C20H20N6O4 — CID 18591859

IUPAC3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCCOc1ccc(-c2noc(-c3nnn(-c4cc(OC)ccc4OC)c3N)n2)cc1
InChIInChI=1S/C20H20N6O4/c1-4-29-13-7-5-12(6-8-13)19-22-20(30-24-19)17-18(21)26(25-23-17)15-11-14(27-2)9-10-16(15)28-3/h5-11H,4,21H2,1-3H3
InChIKeyMDKFNQPIBVHKQD-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.98
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (PubChem CID 18591859) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
PubChem CID18591859
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCCOc1ccc(-c2noc(-c3nnn(-c4cc(OC)ccc4OC)c3N)n2)cc1
InChIInChI=1S/C20H20N6O4/c1-4-29-13-7-5-12(6-8-13)19-22-20(30-24-19)17-18(21)26(25-23-17)15-11-14(27-2)9-10-16(15)28-3/h5-11H,4,21H2,1-3H3
InChIKeyMDKFNQPIBVHKQD-UHFFFAOYSA-N
XLogP2.98
TPSA123.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (CID 18591859) is 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is CCOc1ccc(-c2noc(-c3nnn(-c4cc(OC)ccc4OC)c3N)n2)cc1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The InChIKey is MDKFNQPIBVHKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-4-29-13-7-5-12(6-8-13)19-22-20(30-24-19)17-18(21)26(25-23-17)15-11-14(27-2)9-10-16(15)28-3/h5-11H,4,21H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine has a molecular weight of 408.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is sourced from PubChem (CID 18591859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).