2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione

C5H10N3OS+ — CID 20646203

IUPAC2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESC[n+]1cn(CCO)[nH]c1=S
InChIInChI=1S/C5H9N3OS/c1-7-4-8(2-3-9)6-5(7)10/h4,9H,2-3H2,1H3/p+1
InChIKeyLGPVBPWRPREQLP-UHFFFAOYSA-O
MW160.22 g/mol
LogP-0.64
Rot. Bonds2

About 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione

2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 20646203) has the molecular formula C5H10N3OS+ and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID20646203
Molecular FormulaC5H10N3OS+
Molecular Weight160.22 g/mol
Exact Mass160.05
IUPAC Name2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESC[n+]1cn(CCO)[nH]c1=S
InChIInChI=1S/C5H9N3OS/c1-7-4-8(2-3-9)6-5(7)10/h4,9H,2-3H2,1H3/p+1
InChIKeyLGPVBPWRPREQLP-UHFFFAOYSA-O
XLogP-0.64
TPSA44.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione (CID 20646203) is 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione is C[n+]1cn(CCO)[nH]c1=S.
What is the InChIKey of 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is LGPVBPWRPREQLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N3OS/c1-7-4-8(2-3-9)6-5(7)10/h4,9H,2-3H2,1H3/p+1.
What are the key properties of 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione?
2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 160.22 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 20646203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).