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

C16H11N7S — CID 666954

IUPAC3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C16H11N7S/c1-2-4-13-12(3-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)11-5-7-17-8-6-11/h1-8,10H,9H2
InChIKeyCNZMAAGKRYLVED-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.65
Rot. Bonds3

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

3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666954) has the molecular formula C16H11N7S and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666954
Molecular FormulaC16H11N7S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C16H11N7S/c1-2-4-13-12(3-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)11-5-7-17-8-6-11/h1-8,10H,9H2
InChIKeyCNZMAAGKRYLVED-UHFFFAOYSA-N
XLogP2.65
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 662880
N,N-dimethyl-3-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 17590104
1H-Benzimidazol-2-ylmethyl 4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 663374
2-[(1-Methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44549080
N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 663456
6-Phenyl-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932337
6-(4-Methylphenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936793
6-(3-Methylphenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936863
6-(2-Methylphenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937750
N,N-dimethyl-4-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 938542
6-(2-Methylphenyl)-3-(pyrazin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5306520

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666954) is 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CNZMAAGKRYLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7S/c1-2-4-13-12(3-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)11-5-7-17-8-6-11/h1-8,10H,9H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 333.38 g/mol, XLogP of 2.65, 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-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).