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

C19H18N4O3S — CID 6493825

IUPAC3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4cccc(C)c4)nn23)cc1OC
InChIInChI=1S/C19H18N4O3S/c1-12-5-4-6-14(9-12)26-11-17-22-23-18(20-21-19(23)27-17)13-7-8-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3
InChIKeyGZONFRBTXREMEH-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.76
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493825) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493825
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4cccc(C)c4)nn23)cc1OC
InChIInChI=1S/C19H18N4O3S/c1-12-5-4-6-14(9-12)26-11-17-22-23-18(20-21-19(23)27-17)13-7-8-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3
InChIKeyGZONFRBTXREMEH-UHFFFAOYSA-N
XLogP3.76
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493825) is 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(COc4cccc(C)c4)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GZONFRBTXREMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-5-4-6-14(9-12)26-11-17-22-23-18(20-21-19(23)27-17)13-7-8-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).