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

C19H18N4O3S — CID 53338183

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nnc3sc(Cc4ccc(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C19H18N4O3S/c1-24-14-6-4-5-13(11-14)18-20-21-19-23(18)22-17(27-19)10-12-7-8-15(25-2)16(9-12)26-3/h4-9,11H,10H2,1-3H3
InChIKeyJVDLIXQNUARRKO-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.47
Rot. Bonds6

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

6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 53338183) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID53338183
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nnc3sc(Cc4ccc(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C19H18N4O3S/c1-24-14-6-4-5-13(11-14)18-20-21-19-23(18)22-17(27-19)10-12-7-8-15(25-2)16(9-12)26-3/h4-9,11H,10H2,1-3H3
InChIKeyJVDLIXQNUARRKO-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
6-[(3-methoxyphenoxy)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53497685
2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
CID 82047774
3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493825
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985692
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
3-(3,4-dimethoxyphenyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45493193
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 53338183) is 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nnc3sc(Cc4ccc(OC)c(OC)c4)nn23)c1.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JVDLIXQNUARRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-24-14-6-4-5-13(11-14)18-20-21-19-23(18)22-17(27-19)10-12-7-8-15(25-2)16(9-12)26-3/h4-9,11H,10H2,1-3H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 53338183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).