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

C7H10N6S — CID 62117373

IUPAC3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C7H10N6S/c1-5-9-11-7(14)13(5)3-6-10-8-4-12(6)2/h4H,3H2,1-2H3,(H,11,14)
InChIKeyGTUZUMCLUVVMFL-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.43
Rot. Bonds2

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

3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 62117373) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID62117373
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C7H10N6S/c1-5-9-11-7(14)13(5)3-6-10-8-4-12(6)2/h4H,3H2,1-2H3,(H,11,14)
InChIKeyGTUZUMCLUVVMFL-UHFFFAOYSA-N
XLogP0.43
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.43
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-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 62117373) is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1Cc1nncn1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTUZUMCLUVVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-5-9-11-7(14)13(5)3-6-10-8-4-12(6)2/h4H,3H2,1-2H3,(H,11,14).
What are the key properties of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 210.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).