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

C19H16N4O3S — CID 3159465

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C19H16N4O3S/c1-24-13-8-6-12(7-9-13)10-17-22-23-18(20-21-19(23)27-17)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3
InChIKeyBKMJWVAKIMDQOA-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.30
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3159465) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3159465
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C19H16N4O3S/c1-24-13-8-6-12(7-9-13)10-17-22-23-18(20-21-19(23)27-17)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3
InChIKeyBKMJWVAKIMDQOA-UHFFFAOYSA-N
XLogP3.30
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3159465) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BKMJWVAKIMDQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-24-13-8-6-12(7-9-13)10-17-22-23-18(20-21-19(23)27-17)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 380.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3159465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).