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

C18H14N6OS — CID 989960

IUPAC3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H14N6OS/c1-25-13-8-6-12(7-9-13)17-22-24-16(20-21-18(24)26-17)10-23-11-19-14-4-2-3-5-15(14)23/h2-9,11H,10H2,1H3
InChIKeyYEVSLILTNUXFJK-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.26
Rot. Bonds4

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

3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 989960) has the molecular formula C18H14N6OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID989960
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C18H14N6OS/c1-25-13-8-6-12(7-9-13)17-22-24-16(20-21-18(24)26-17)10-23-11-19-14-4-2-3-5-15(14)23/h2-9,11H,10H2,1H3
InChIKeyYEVSLILTNUXFJK-UHFFFAOYSA-N
XLogP3.26
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.26
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-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 989960) is 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YEVSLILTNUXFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS/c1-25-13-8-6-12(7-9-13)17-22-24-16(20-21-18(24)26-17)10-23-11-19-14-4-2-3-5-15(14)23/h2-9,11H,10H2,1H3.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.42 g/mol, XLogP of 3.26, 4 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-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 989960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).