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

C12H24N4S — CID 79483237

IUPAC4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(CC(C)C)c1n[nH]c(=S)n1C
InChIInChI=1S/C12H24N4S/c1-6-10(7-2)16(8-9(3)4)11-13-14-12(17)15(11)5/h9-10H,6-8H2,1-5H3,(H,14,17)
InChIKeyUJGJSMWHCWEKPV-UHFFFAOYSA-N
MW256.42 g/mol
LogP3.13
Rot. Bonds6

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

4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 79483237) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID79483237
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(CC(C)C)c1n[nH]c(=S)n1C
InChIInChI=1S/C12H24N4S/c1-6-10(7-2)16(8-9(3)4)11-13-14-12(17)15(11)5/h9-10H,6-8H2,1-5H3,(H,14,17)
InChIKeyUJGJSMWHCWEKPV-UHFFFAOYSA-N
XLogP3.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (CID 79483237) is 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione is CCC(CC)N(CC(C)C)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UJGJSMWHCWEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-6-10(7-2)16(8-9(3)4)11-13-14-12(17)15(11)5/h9-10H,6-8H2,1-5H3,(H,14,17).
What are the key properties of 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 256.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79483237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).