1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C16H11N5S2 — CID 687970

IUPAC1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc2[nH]c(CSc3nnc4sc5ccccc5n34)nc2c1
InChIInChI=1S/C16H11N5S2/c1-2-6-11-10(5-1)17-14(18-11)9-22-15-19-20-16-21(15)12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,17,18)
InChIKeyXHRZMNFEMFMWCC-UHFFFAOYSA-N
MW337.43 g/mol
LogP4.11
Rot. Bonds3

About 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 687970) has the molecular formula C16H11N5S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID687970
Molecular FormulaC16H11N5S2
Molecular Weight337.43 g/mol
Exact Mass337.05
IUPAC Name1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc2[nH]c(CSc3nnc4sc5ccccc5n34)nc2c1
InChIInChI=1S/C16H11N5S2/c1-2-6-11-10(5-1)17-14(18-11)9-22-15-19-20-16-21(15)12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,17,18)
InChIKeyXHRZMNFEMFMWCC-UHFFFAOYSA-N
XLogP4.11
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)quinazolin-4-amine
CID 17451357
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2122459
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 24596275
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 55860028
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 687970) is 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is c1ccc2[nH]c(CSc3nnc4sc5ccccc5n34)nc2c1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is XHRZMNFEMFMWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S2/c1-2-6-11-10(5-1)17-14(18-11)9-22-15-19-20-16-21(15)12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,17,18).
What are the key properties of 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 337.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 687970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).