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

C13H26N4S — CID 79483402

IUPAC4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(CC(C)C)c1n[nH]c(=S)n1CC
InChIInChI=1S/C13H26N4S/c1-6-11(7-2)17(9-10(4)5)12-14-15-13(18)16(12)8-3/h10-11H,6-9H2,1-5H3,(H,15,18)
InChIKeyPJEATMDNDOLWFD-UHFFFAOYSA-N
MW270.45 g/mol
LogP3.61
Rot. Bonds7

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

4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 79483402) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID79483402
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC Name4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(CC(C)C)c1n[nH]c(=S)n1CC
InChIInChI=1S/C13H26N4S/c1-6-11(7-2)17(9-10(4)5)12-14-15-13(18)16(12)8-3/h10-11H,6-9H2,1-5H3,(H,15,18)
InChIKeyPJEATMDNDOLWFD-UHFFFAOYSA-N
XLogP3.61
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 53.61
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-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (CID 79483402) is 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-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)n1CC.
What is the InChIKey of 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PJEATMDNDOLWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-6-11(7-2)17(9-10(4)5)12-14-15-13(18)16(12)8-3/h10-11H,6-9H2,1-5H3,(H,15,18).
What are the key properties of 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 270.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79483402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).