3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C5H9N3OS — CID 45086158

IUPAC3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(O)c1n[nH]c(=S)n1C
InChIInChI=1S/C5H9N3OS/c1-3(9)4-6-7-5(10)8(4)2/h3,9H,1-2H3,(H,7,10)
InChIKeyOZZWFMNKVYGCCB-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.53
Rot. Bonds1

About 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 45086158) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID45086158
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(O)c1n[nH]c(=S)n1C
InChIInChI=1S/C5H9N3OS/c1-3(9)4-6-7-5(10)8(4)2/h3,9H,1-2H3,(H,7,10)
InChIKeyOZZWFMNKVYGCCB-UHFFFAOYSA-N
XLogP0.53
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.53
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-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 45086158) is 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is CC(O)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OZZWFMNKVYGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-3(9)4-6-7-5(10)8(4)2/h3,9H,1-2H3,(H,7,10).
What are the key properties of 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 159.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45086158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).