3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole

C20H13N5O4S — CID 42535940

IUPAC3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)no2)cc1
InChIInChI=1S/C20H13N5O4S/c1-26-13-5-2-11(3-6-13)16-9-14(24-29-16)19-23-25-18(21-22-20(25)30-19)12-4-7-15-17(8-12)28-10-27-15/h2-9H,10H2,1H3
InChIKeyZJGQMJPOUAKDAP-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.91
Rot. Bonds4

About 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole

3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 42535940) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole
PubChem CID42535940
Molecular FormulaC20H13N5O4S
Molecular Weight419.42 g/mol
Exact Mass419.07
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)no2)cc1
InChIInChI=1S/C20H13N5O4S/c1-26-13-5-2-11(3-6-13)16-9-14(24-29-16)19-23-25-18(21-22-20(25)30-19)12-4-7-15-17(8-12)28-10-27-15/h2-9H,10H2,1H3
InChIKeyZJGQMJPOUAKDAP-UHFFFAOYSA-N
XLogP3.91
TPSA96.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16765985
6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163897
6-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304883
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
CID 71702368
3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42571421
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887
6-(3-bromophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840636
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374222

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole (CID 42535940) is 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)no2)cc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is ZJGQMJPOUAKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S/c1-26-13-5-2-11(3-6-13)16-9-14(24-29-16)19-23-25-18(21-22-20(25)30-19)12-4-7-15-17(8-12)28-10-27-15/h2-9H,10H2,1H3.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole?
3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 419.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 42535940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).