4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione

C6H11N3OS — CID 23459251

IUPAC4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(O)Cn1cn[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-2-5(10)3-9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyISMLLDPCURXHQU-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.71
Rot. Bonds3

About 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione

4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 23459251) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione
PubChem CID23459251
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(O)Cn1cn[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-2-5(10)3-9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11)
InChIKeyISMLLDPCURXHQU-UHFFFAOYSA-N
XLogP0.71
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.71
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 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione (CID 23459251) is 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione is CCC(O)Cn1cn[nH]c1=S.
What is the InChIKey of 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ISMLLDPCURXHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-2-5(10)3-9-4-7-8-6(9)11/h4-5,10H,2-3H2,1H3,(H,8,11).
What are the key properties of 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 173.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23459251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).