6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C12H12ClN5S — CID 62117745

IUPAC6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nncn1C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClN5S/c1-7(11-16-14-6-17(11)2)18-10-4-3-8(13)5-9(10)15-12(18)19/h3-7H,1-2H3,(H,15,19)
InChIKeyFZUDYIJIJBCHGA-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.09
Rot. Bonds2

About 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 62117745) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID62117745
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nncn1C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClN5S/c1-7(11-16-14-6-17(11)2)18-10-4-3-8(13)5-9(10)15-12(18)19/h3-7H,1-2H3,(H,15,19)
InChIKeyFZUDYIJIJBCHGA-UHFFFAOYSA-N
XLogP3.09
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.09
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-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117746
4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62532031
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566
6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 62117376
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62119224
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 115470575
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898780
3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 43659967
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 62117745) is 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is CC(c1nncn1C)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is FZUDYIJIJBCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-7(11-16-14-6-17(11)2)18-10-4-3-8(13)5-9(10)15-12(18)19/h3-7H,1-2H3,(H,15,19).
What are the key properties of 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 293.78 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62117745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).