2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

C5H9N3OS — CID 70564628

IUPAC2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1[nH]c(=S)nc1CO
InChIInChI=1S/C5H9N3OS/c1-2-8-4(3-9)6-5(10)7-8/h9H,2-3H2,1H3,(H,7,10)
InChIKeyQZQAOTGTRYMJRO-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.45
Rot. Bonds2

About 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 70564628) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID70564628
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1[nH]c(=S)nc1CO
InChIInChI=1S/C5H9N3OS/c1-2-8-4(3-9)6-5(10)7-8/h9H,2-3H2,1H3,(H,7,10)
InChIKeyQZQAOTGTRYMJRO-UHFFFAOYSA-N
XLogP0.45
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.45
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 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (CID 70564628) is 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is CCn1[nH]c(=S)nc1CO.
What is the InChIKey of 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QZQAOTGTRYMJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-2-8-4(3-9)6-5(10)7-8/h9H,2-3H2,1H3,(H,7,10).
What are the key properties of 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 159.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 70564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).