3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione

C10H20N4S — CID 64571757

IUPAC3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CC(C)(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C10H20N4S/c1-9(2,3)6-10(4,5)14-7(11)12-13-8(14)15/h6H2,1-5H3,(H2,11,12)(H,13,15)
InChIKeyXPUOKESTFODKKG-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.69
Rot. Bonds2

About 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571757) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64571757
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CC(C)(C)n1c(N)n[nH]c1=S
InChIInChI=1S/C10H20N4S/c1-9(2,3)6-10(4,5)14-7(11)12-13-8(14)15/h6H2,1-5H3,(H2,11,12)(H,13,15)
InChIKeyXPUOKESTFODKKG-UHFFFAOYSA-N
XLogP2.69
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione (CID 64571757) is 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)CC(C)(C)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XPUOKESTFODKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-9(2,3)6-10(4,5)14-7(11)12-13-8(14)15/h6H2,1-5H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 228.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).