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

C18H14N6OS — CID 1234055

IUPAC3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H14N6OS/c1-2-6-13(7-3-1)25-11-17-22-24-16(20-21-18(24)26-17)10-23-12-19-14-8-4-5-9-15(14)23/h1-9,12H,10-11H2
InChIKeyQJNYENHUMXSMRP-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.16
Rot. Bonds5

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

3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234055) has the molecular formula C18H14N6OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234055
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H14N6OS/c1-2-6-13(7-3-1)25-11-17-22-24-16(20-21-18(24)26-17)10-23-12-19-14-8-4-5-9-15(14)23/h1-9,12H,10-11H2
InChIKeyQJNYENHUMXSMRP-UHFFFAOYSA-N
XLogP3.16
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234055) is 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QJNYENHUMXSMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS/c1-2-6-13(7-3-1)25-11-17-22-24-16(20-21-18(24)26-17)10-23-12-19-14-8-4-5-9-15(14)23/h1-9,12H,10-11H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).