3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4O4S — CID 4895078

IUPAC3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4ccccc4OC)nn23)cc1OC
InChIInChI=1S/C19H18N4O4S/c1-24-13-6-4-5-7-15(13)27-11-17-22-23-18(20-21-19(23)28-17)12-8-9-14(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3
InChIKeyGYRRZAYMQQCZSV-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4895078) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4895078
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4ccccc4OC)nn23)cc1OC
InChIInChI=1S/C19H18N4O4S/c1-24-13-6-4-5-7-15(13)27-11-17-22-23-18(20-21-19(23)28-17)12-8-9-14(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3
InChIKeyGYRRZAYMQQCZSV-UHFFFAOYSA-N
XLogP3.46
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4895078) is 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(COc4ccccc4OC)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GYRRZAYMQQCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-24-13-6-4-5-7-15(13)27-11-17-22-23-18(20-21-19(23)28-17)12-8-9-14(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 398.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4895078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).