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

C19H16N6S — CID 2973675

IUPAC3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C19H16N6S/c1-2-6-14(7-3-1)10-11-18-23-25-17(21-22-19(25)26-18)12-24-13-20-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
InChIKeyZQMDFWSCQPSOHF-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.37
Rot. Bonds5

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

3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2973675) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2973675
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C19H16N6S/c1-2-6-14(7-3-1)10-11-18-23-25-17(21-22-19(25)26-18)12-24-13-20-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
InChIKeyZQMDFWSCQPSOHF-UHFFFAOYSA-N
XLogP3.37
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2973675) is 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZQMDFWSCQPSOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S/c1-2-6-14(7-3-1)10-11-18-23-25-17(21-22-19(25)26-18)12-24-13-20-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 360.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2973675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).