3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H12N6O2S — CID 665964

IUPAC3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H12N6O2S/c1-2-4-13-12(3-1)19-9-23(13)8-16-20-21-18-24(16)22-17(27-18)11-5-6-14-15(7-11)26-10-25-14/h1-7,9H,8,10H2
InChIKeySUJZOJZVJMWSMI-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.98
Rot. Bonds3

About 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665964) has the molecular formula C18H12N6O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665964
Molecular FormulaC18H12N6O2S
Molecular Weight376.40 g/mol
Exact Mass376.07
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H12N6O2S/c1-2-4-13-12(3-1)19-9-23(13)8-16-20-21-18-24(16)22-17(27-18)11-5-6-14-15(7-11)26-10-25-14/h1-7,9H,8,10H2
InChIKeySUJZOJZVJMWSMI-UHFFFAOYSA-N
XLogP2.98
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989960
3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234054
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
6-(1,3-benzodioxol-5-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029613
6-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304883
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
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-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159443
2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121059948
6-naphthalen-2-yl-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44615645
1-[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-phenylmethanimine
CID 71739940

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665964) is 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SUJZOJZVJMWSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O2S/c1-2-4-13-12(3-1)19-9-23(13)8-16-20-21-18-24(16)22-17(27-18)11-5-6-14-15(7-11)26-10-25-14/h1-7,9H,8,10H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).