5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione

C7H14N4S — CID 118244982

IUPAC5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)CN(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H14N4S/c1-5(2)4-11(3)6-8-7(12)10-9-6/h5H,4H2,1-3H3,(H2,8,9,10,12)
InChIKeyBAFIAZMSQZPNJT-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.56
Rot. Bonds3

About 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione

5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 118244982) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID118244982
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)CN(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H14N4S/c1-5(2)4-11(3)6-8-7(12)10-9-6/h5H,4H2,1-3H3,(H2,8,9,10,12)
InChIKeyBAFIAZMSQZPNJT-UHFFFAOYSA-N
XLogP1.56
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (CID 118244982) is 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)CN(C)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BAFIAZMSQZPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-5(2)4-11(3)6-8-7(12)10-9-6/h5H,4H2,1-3H3,(H2,8,9,10,12).
What are the key properties of 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 186.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-methylpropyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 118244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).