4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C12H11F2N5S — CID 62532031

IUPAC4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nncn1C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H11F2N5S/c1-6(11-17-15-5-18(11)2)19-10-8(16-12(19)20)4-3-7(13)9(10)14/h3-6H,1-2H3,(H,16,20)
InChIKeyJWEBOTLERBORBN-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.71
Rot. Bonds2

About 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 62532031) has the molecular formula C12H11F2N5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID62532031
Molecular FormulaC12H11F2N5S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nncn1C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H11F2N5S/c1-6(11-17-15-5-18(11)2)19-10-8(16-12(19)20)4-3-7(13)9(10)14/h3-6H,1-2H3,(H,16,20)
InChIKeyJWEBOTLERBORBN-UHFFFAOYSA-N
XLogP2.71
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 62532031) is 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is CC(c1nncn1C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is JWEBOTLERBORBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5S/c1-6(11-17-15-5-18(11)2)19-10-8(16-12(19)20)4-3-7(13)9(10)14/h3-6H,1-2H3,(H,16,20).
What are the key properties of 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 295.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).