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

C8H12N6S — CID 62117552

IUPAC3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C8H12N6S/c1-3-6-11-12-8(15)14(6)4-7-10-9-5-13(7)2/h5H,3-4H2,1-2H3,(H,12,15)
InChIKeyGREMHKUJSKLYRS-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.68
Rot. Bonds3

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

3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 62117552) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID62117552
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C8H12N6S/c1-3-6-11-12-8(15)14(6)4-7-10-9-5-13(7)2/h5H,3-4H2,1-2H3,(H,12,15)
InChIKeyGREMHKUJSKLYRS-UHFFFAOYSA-N
XLogP0.68
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 62117552) is 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1Cc1nncn1C.
What is the InChIKey of 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GREMHKUJSKLYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-3-6-11-12-8(15)14(6)4-7-10-9-5-13(7)2/h5H,3-4H2,1-2H3,(H,12,15).
What are the key properties of 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 224.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).