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

C8H16N4S — CID 64581634

IUPAC3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)Cn1c(N)n[nH]c1=S
InChIInChI=1S/C8H16N4S/c1-5(2)6(3)4-12-7(9)10-11-8(12)13/h5-6H,4H2,1-3H3,(H2,9,10)(H,11,13)
InChIKeyJAXYUBZTMCBSLU-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.81
Rot. Bonds3

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

3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64581634) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID64581634
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)Cn1c(N)n[nH]c1=S
InChIInChI=1S/C8H16N4S/c1-5(2)6(3)4-12-7(9)10-11-8(12)13/h5-6H,4H2,1-3H3,(H2,9,10)(H,11,13)
InChIKeyJAXYUBZTMCBSLU-UHFFFAOYSA-N
XLogP1.81
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.81
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-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione (CID 64581634) is 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione is CC(C)C(C)Cn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JAXYUBZTMCBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-5(2)6(3)4-12-7(9)10-11-8(12)13/h5-6H,4H2,1-3H3,(H2,9,10)(H,11,13).
What are the key properties of 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64581634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).