7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione

C11H10ClN5S — CID 104836659

IUPAC7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1CCn1ccnn1
InChIInChI=1S/C11H10ClN5S/c12-8-2-1-3-9-10(8)14-11(18)17(9)7-6-16-5-4-13-15-16/h1-5H,6-7H2,(H,14,18)
InChIKeyINMKJYLIEBHMOY-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.64
Rot. Bonds3

About 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 104836659) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID104836659
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1CCn1ccnn1
InChIInChI=1S/C11H10ClN5S/c12-8-2-1-3-9-10(8)14-11(18)17(9)7-6-16-5-4-13-15-16/h1-5H,6-7H2,(H,14,18)
InChIKeyINMKJYLIEBHMOY-UHFFFAOYSA-N
XLogP2.64
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.64
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

7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-1-[2-(triazol-1-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114286106
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione (CID 104836659) is 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1CCn1ccnn1.
What is the InChIKey of 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is INMKJYLIEBHMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c12-8-2-1-3-9-10(8)14-11(18)17(9)7-6-16-5-4-13-15-16/h1-5H,6-7H2,(H,14,18).
What are the key properties of 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 279.76 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).