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

C4H8N4OS — CID 14180487

IUPAC3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCO
InChIInChI=1S/C4H8N4OS/c5-3-6-7-4(10)8(3)1-2-9/h9H,1-2H2,(H2,5,6)(H,7,10)
InChIKeyWNRUOWMJPAZDSN-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.48
Rot. Bonds2

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

3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 14180487) has the molecular formula C4H8N4OS and a molecular weight of 160.20 g/mol. Its IUPAC name is 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID14180487
Molecular FormulaC4H8N4OS
Molecular Weight160.20 g/mol
Exact Mass160.04
IUPAC Name3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCO
InChIInChI=1S/C4H8N4OS/c5-3-6-7-4(10)8(3)1-2-9/h9H,1-2H2,(H2,5,6)(H,7,10)
InChIKeyWNRUOWMJPAZDSN-UHFFFAOYSA-N
XLogP-0.48
TPSA79.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione (CID 14180487) is 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCO.
What is the InChIKey of 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WNRUOWMJPAZDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4OS/c5-3-6-7-4(10)8(3)1-2-9/h9H,1-2H2,(H2,5,6)(H,7,10).
What are the key properties of 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 160.20 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14180487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).