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

C13H15N5S — CID 62117746

IUPAC6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C(C)c1nncn1C
InChIInChI=1S/C13H15N5S/c1-8-4-5-11-10(6-8)15-13(19)18(11)9(2)12-16-14-7-17(12)3/h4-7,9H,1-3H3,(H,15,19)
InChIKeyPHEICZXJBANZMK-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.75
Rot. Bonds2

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

6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 62117746) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID62117746
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C(C)c1nncn1C
InChIInChI=1S/C13H15N5S/c1-8-4-5-11-10(6-8)15-13(19)18(11)9(2)12-16-14-7-17(12)3/h4-7,9H,1-3H3,(H,15,19)
InChIKeyPHEICZXJBANZMK-UHFFFAOYSA-N
XLogP2.75
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 62117746) is 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2C(C)c1nncn1C.
What is the InChIKey of 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is PHEICZXJBANZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-8-4-5-11-10(6-8)15-13(19)18(11)9(2)12-16-14-7-17(12)3/h4-7,9H,1-3H3,(H,15,19).
What are the key properties of 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 273.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62117746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).