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

C4H7N3OS — CID 45088037

IUPAC4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
SMILESOCCn1cn[nH]c1=S
InChIInChI=1S/C4H7N3OS/c8-2-1-7-3-5-6-4(7)9/h3,8H,1-2H2,(H,6,9)
InChIKeyNHRBQVZHJKKPNE-UHFFFAOYSA-N
MW145.19 g/mol
LogP-0.07
Rot. Bonds2

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

4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 45088037) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID45088037
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
SMILESOCCn1cn[nH]c1=S
InChIInChI=1S/C4H7N3OS/c8-2-1-7-3-5-6-4(7)9/h3,8H,1-2H2,(H,6,9)
InChIKeyNHRBQVZHJKKPNE-UHFFFAOYSA-N
XLogP-0.07
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3854732
4-(2-hydroxybutyl)-1H-1,2,4-triazole-5-thione
CID 23459251
3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
CID 14180487

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione (CID 45088037) is 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione is OCCn1cn[nH]c1=S.
What is the InChIKey of 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NHRBQVZHJKKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS/c8-2-1-7-3-5-6-4(7)9/h3,8H,1-2H2,(H,6,9).
What are the key properties of 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 145.19 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45088037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).