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

C17H12N6S — CID 848757

IUPAC3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H12N6S/c1-2-6-12(7-3-1)16-21-23-15(19-20-17(23)24-16)10-22-11-18-13-8-4-5-9-14(13)22/h1-9,11H,10H2
InChIKeyMHNHDRQWOWBPAU-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.25
Rot. Bonds3

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

3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848757) has the molecular formula C17H12N6S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848757
Molecular FormulaC17H12N6S
Molecular Weight332.39 g/mol
Exact Mass332.08
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H12N6S/c1-2-6-12(7-3-1)16-21-23-15(19-20-17(23)24-16)10-22-11-18-13-8-4-5-9-14(13)22/h1-9,11H,10H2
InChIKeyMHNHDRQWOWBPAU-UHFFFAOYSA-N
XLogP3.25
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-Diphenylimidazo[2,1-b][1,3,4]thiadiazole
CID 867602
N,N-dimethyl-3-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 17590104
3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2816537
6-Phenyl-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932337
N,N-dimethyl-4-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 938542
1-benzyl-2-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-benzimidazole
CID 1105872
3-(Benzotriazol-1-ylmethyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667157
1-{[6-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole
CID 1234059
1-benzyl-2-thiazol-4-yl-1H-benzoimidazole
CID 11208551
3-(Benzotriazol-1-ylmethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666048
1-{[6-(3-chlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole
CID 666100
3-(1-Benzotriazolylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666318

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848757) is 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MHNHDRQWOWBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6S/c1-2-6-12(7-3-1)16-21-23-15(19-20-17(23)24-16)10-22-11-18-13-8-4-5-9-14(13)22/h1-9,11H,10H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.39 g/mol, XLogP of 3.25, 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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).