2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione

C7H14N4S — CID 130684679

IUPAC2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)C)c(=S)n1C
InChIInChI=1S/C7H14N4S/c1-6-8-11(5-9(2)3)7(12)10(6)4/h5H2,1-4H3
InChIKeyWWOQAXDVZGUFMI-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.78
Rot. Bonds2

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

2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione (PubChem CID 130684679) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione
PubChem CID130684679
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)C)c(=S)n1C
InChIInChI=1S/C7H14N4S/c1-6-8-11(5-9(2)3)7(12)10(6)4/h5H2,1-4H3
InChIKeyWWOQAXDVZGUFMI-UHFFFAOYSA-N
XLogP0.78
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione (CID 130684679) is 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione is Cc1nn(CN(C)C)c(=S)n1C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is WWOQAXDVZGUFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-6-8-11(5-9(2)3)7(12)10(6)4/h5H2,1-4H3.
What are the key properties of 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione?
2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 186.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4,5-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 130684679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).