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

C8H12N6S — CID 21049971

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1nnc(Cc2n[nH]c(=S)n2C)n1C
InChIInChI=1S/C8H12N6S/c1-5-9-10-6(13(5)2)4-7-11-12-8(15)14(7)3/h4H2,1-3H3,(H,12,15)
InChIKeyBYMNZBOVEWEGDY-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.51
Rot. Bonds2

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 21049971) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID21049971
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1nnc(Cc2n[nH]c(=S)n2C)n1C
InChIInChI=1S/C8H12N6S/c1-5-9-10-6(13(5)2)4-7-11-12-8(15)14(7)3/h4H2,1-3H3,(H,12,15)
InChIKeyBYMNZBOVEWEGDY-UHFFFAOYSA-N
XLogP0.51
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.51
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 21049971) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cc1nnc(Cc2n[nH]c(=S)n2C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BYMNZBOVEWEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-5-9-10-6(13(5)2)4-7-11-12-8(15)14(7)3/h4H2,1-3H3,(H,12,15).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 224.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 21049971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).