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

C6H8N6S — CID 62117555

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1Cn1cn[nH]c1=S
InChIInChI=1S/C6H8N6S/c1-11-3-7-9-5(11)2-12-4-8-10-6(12)13/h3-4H,2H2,1H3,(H,10,13)
InChIKeyPAWBSEPLOFVLLT-UHFFFAOYSA-N
MW196.24 g/mol
LogP0.12
Rot. Bonds2

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

4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 62117555) has the molecular formula C6H8N6S and a molecular weight of 196.24 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID62117555
Molecular FormulaC6H8N6S
Molecular Weight196.24 g/mol
Exact Mass196.05
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1Cn1cn[nH]c1=S
InChIInChI=1S/C6H8N6S/c1-11-3-7-9-5(11)2-12-4-8-10-6(12)13/h3-4H,2H2,1H3,(H,10,13)
InChIKeyPAWBSEPLOFVLLT-UHFFFAOYSA-N
XLogP0.12
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 50.12
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 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 62117555) is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cn1cnnc1Cn1cn[nH]c1=S.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PAWBSEPLOFVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6S/c1-11-3-7-9-5(11)2-12-4-8-10-6(12)13/h3-4H,2H2,1H3,(H,10,13).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 196.24 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).