3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione

C8H14N6S — CID 158139387

IUPAC3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C.Cc1nncn1C
InChIInChI=1S/C4H7N3S.C4H7N3/c1-3-5-6-4(8)7(3)2;1-4-6-5-3-7(4)2/h1-2H3,(H,6,8);3H,1-2H3
InChIKeyFTTFGMYFMCMWEC-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.91
Rot. Bonds

About 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione

3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione (PubChem CID 158139387) has the molecular formula C8H14N6S and a molecular weight of 226.31 g/mol. Its IUPAC name is 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione
PubChem CID158139387
Molecular FormulaC8H14N6S
Molecular Weight226.31 g/mol
Exact Mass226.10
IUPAC Name3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C.Cc1nncn1C
InChIInChI=1S/C4H7N3S.C4H7N3/c1-3-5-6-4(8)7(3)2;1-4-6-5-3-7(4)2/h1-2H3,(H,6,8);3H,1-2H3
InChIKeyFTTFGMYFMCMWEC-UHFFFAOYSA-N
XLogP0.91
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.91
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-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione (CID 158139387) is 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C.Cc1nncn1C.
What is the InChIKey of 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FTTFGMYFMCMWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S.C4H7N3/c1-3-5-6-4(8)7(3)2;1-4-6-5-3-7(4)2/h1-2H3,(H,6,8);3H,1-2H3.
What are the key properties of 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione?
3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 226.31 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,2,4-triazole;3,4-dimethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 158139387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).