3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13ClN4O3S — CID 29133657

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1
InChIInChI=1S/C18H13ClN4O3S/c19-12-3-1-11(2-4-12)7-17-22-23-16(20-21-18(23)27-17)9-24-13-5-6-14-15(8-13)26-10-25-14/h1-6,8H,7,9-10H2
InChIKeyRZOXSKOSNDWTAG-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.74
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 29133657) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID29133657
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1
InChIInChI=1S/C18H13ClN4O3S/c19-12-3-1-11(2-4-12)7-17-22-23-16(20-21-18(23)27-17)9-24-13-5-6-14-15(8-13)26-10-25-14/h1-6,8H,7,9-10H2
InChIKeyRZOXSKOSNDWTAG-UHFFFAOYSA-N
XLogP3.74
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29134602
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29130894
3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15710752
6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29136868
6-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304883
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106531
3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100951441
3-[(4-chlorophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986025
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355260
6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25146691
3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4973771
6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106436

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 29133657) is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(Cc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RZOXSKOSNDWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-12-3-1-11(2-4-12)7-17-22-23-16(20-21-18(23)27-17)9-24-13-5-6-14-15(8-13)26-10-25-14/h1-6,8H,7,9-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 400.85 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 29133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).