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

C17H11ClN6S — CID 666100

IUPAC3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C17H11ClN6S/c18-12-5-3-4-11(8-12)16-22-24-15(20-21-17(24)25-16)9-23-10-19-13-6-1-2-7-14(13)23/h1-8,10H,9H2
InChIKeyYDQJWVXZWZBFQJ-UHFFFAOYSA-N
MW366.84 g/mol
LogP3.90
Rot. Bonds3

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

3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666100) has the molecular formula C17H11ClN6S and a molecular weight of 366.84 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666100
Molecular FormulaC17H11ClN6S
Molecular Weight366.84 g/mol
Exact Mass366.05
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C17H11ClN6S/c18-12-5-3-4-11(8-12)16-22-24-15(20-21-17(24)25-16)9-23-10-19-13-6-1-2-7-14(13)23/h1-8,10H,9H2
InChIKeyYDQJWVXZWZBFQJ-UHFFFAOYSA-N
XLogP3.90
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 53.90
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-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666100) is 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YDQJWVXZWZBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6S/c18-12-5-3-4-11(8-12)16-22-24-15(20-21-17(24)25-16)9-23-10-19-13-6-1-2-7-14(13)23/h1-8,10H,9H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 366.84 g/mol, XLogP of 3.90, 3 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-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).