6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione

C11H10BrN5S — CID 113413013

IUPAC6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCn1ccnn1
InChIInChI=1S/C11H10BrN5S/c12-8-1-2-10-9(7-8)14-11(18)17(10)6-5-16-4-3-13-15-16/h1-4,7H,5-6H2,(H,14,18)
InChIKeyKEKCXLHSWLCDRE-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.75
Rot. Bonds3

About 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione

6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 113413013) has the molecular formula C11H10BrN5S and a molecular weight of 324.21 g/mol. Its IUPAC name is 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID113413013
Molecular FormulaC11H10BrN5S
Molecular Weight324.21 g/mol
Exact Mass322.98
IUPAC Name6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCn1ccnn1
InChIInChI=1S/C11H10BrN5S/c12-8-1-2-10-9(7-8)14-11(18)17(10)6-5-16-4-3-13-15-16/h1-4,7H,5-6H2,(H,14,18)
InChIKeyKEKCXLHSWLCDRE-UHFFFAOYSA-N
XLogP2.75
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836659
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
CID 63546376
7-chloro-1-[2-(triazol-1-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114286106
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 79242602
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione (CID 113413013) is 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1CCn1ccnn1.
What is the InChIKey of 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is KEKCXLHSWLCDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5S/c12-8-1-2-10-9(7-8)14-11(18)17(10)6-5-16-4-3-13-15-16/h1-4,7H,5-6H2,(H,14,18).
What are the key properties of 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 324.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 113413013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).