4-butan-2-yl-1H-1,2,4-triazole-5-thione

C6H11N3S — CID 43148538

IUPAC4-butan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1cn[nH]c1=S
InChIInChI=1S/C6H11N3S/c1-3-5(2)9-4-7-8-6(9)10/h4-5H,3H2,1-2H3,(H,8,10)
InChIKeyKADUWACLJBDETC-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.91
Rot. Bonds2

About 4-butan-2-yl-1H-1,2,4-triazole-5-thione

4-butan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43148538) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 4-butan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43148538
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name4-butan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1cn[nH]c1=S
InChIInChI=1S/C6H11N3S/c1-3-5(2)9-4-7-8-6(9)10/h4-5H,3H2,1-2H3,(H,8,10)
InChIKeyKADUWACLJBDETC-UHFFFAOYSA-N
XLogP1.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 4-butan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-1H-1,2,4-triazole-5-thione (CID 43148538) is 4-butan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-1H-1,2,4-triazole-5-thione is CCC(C)n1cn[nH]c1=S.
What is the InChIKey of 4-butan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KADUWACLJBDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-3-5(2)9-4-7-8-6(9)10/h4-5H,3H2,1-2H3,(H,8,10).
What are the key properties of 4-butan-2-yl-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 157.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43148538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).