3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C8H16N4S — CID 83880781

IUPAC3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCNCc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C8H16N4S/c1-6(2)5-12-7(4-9-3)10-11-8(12)13/h6,9H,4-5H2,1-3H3,(H,11,13)
InChIKeyAAKJKLJXXNEOIU-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.32
Rot. Bonds4

About 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83880781) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID83880781
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCNCc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C8H16N4S/c1-6(2)5-12-7(4-9-3)10-11-8(12)13/h6,9H,4-5H2,1-3H3,(H,11,13)
InChIKeyAAKJKLJXXNEOIU-UHFFFAOYSA-N
XLogP1.32
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
CID 83892612

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 83880781) is 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CNCc1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AAKJKLJXXNEOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-6(2)5-12-7(4-9-3)10-11-8(12)13/h6,9H,4-5H2,1-3H3,(H,11,13).
What are the key properties of 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83880781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).