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

C8H11N5S — CID 131048768

IUPAC3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(c1ncn(C)n1)n1cc[nH]c1=S
InChIInChI=1S/C8H11N5S/c1-6(7-10-5-12(2)11-7)13-4-3-9-8(13)14/h3-6H,1-2H3,(H,9,14)
InChIKeyYFBKREBXWAEIKC-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.28
Rot. Bonds2

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

3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 131048768) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione
PubChem CID131048768
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(c1ncn(C)n1)n1cc[nH]c1=S
InChIInChI=1S/C8H11N5S/c1-6(7-10-5-12(2)11-7)13-4-3-9-8(13)14/h3-6H,1-2H3,(H,9,14)
InChIKeyYFBKREBXWAEIKC-UHFFFAOYSA-N
XLogP1.28
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.28
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 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione (CID 131048768) is 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione is CC(c1ncn(C)n1)n1cc[nH]c1=S.
What is the InChIKey of 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is YFBKREBXWAEIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-6(7-10-5-12(2)11-7)13-4-3-9-8(13)14/h3-6H,1-2H3,(H,9,14).
What are the key properties of 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione?
3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 209.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 131048768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).