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

C15H10N6S2 — CID 1234057

IUPAC3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C15H10N6S2/c1-2-5-11-10(4-1)16-9-20(11)8-13-17-18-15-21(13)19-14(23-15)12-6-3-7-22-12/h1-7,9H,8H2
InChIKeyODHBWJRKMYXMQZ-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.31
Rot. Bonds3

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

3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234057) has the molecular formula C15H10N6S2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234057
Molecular FormulaC15H10N6S2
Molecular Weight338.42 g/mol
Exact Mass338.04
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C15H10N6S2/c1-2-5-11-10(4-1)16-9-20(11)8-13-17-18-15-21(13)19-14(23-15)12-6-3-7-22-12/h1-7,9H,8H2
InChIKeyODHBWJRKMYXMQZ-UHFFFAOYSA-N
XLogP3.31
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.31
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-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234057) is 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ODHBWJRKMYXMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6S2/c1-2-5-11-10(4-1)16-9-20(11)8-13-17-18-15-21(13)19-14(23-15)12-6-3-7-22-12/h1-7,9H,8H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.42 g/mol, XLogP of 3.31, 3 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-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).