2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione

C6H12N3OS+ — CID 58997890

IUPAC2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCc1n(CCO)[nH]c(=S)[n+]1C
InChIInChI=1S/C6H11N3OS/c1-5-8(2)6(11)7-9(5)3-4-10/h10H,3-4H2,1-2H3/p+1
InChIKeyNZOXCKXJCZKMHV-UHFFFAOYSA-O
MW174.25 g/mol
LogP-0.33
Rot. Bonds2

About 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione

2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 58997890) has the molecular formula C6H12N3OS+ and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID58997890
Molecular FormulaC6H12N3OS+
Molecular Weight174.25 g/mol
Exact Mass174.07
IUPAC Name2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCc1n(CCO)[nH]c(=S)[n+]1C
InChIInChI=1S/C6H11N3OS/c1-5-8(2)6(11)7-9(5)3-4-10/h10H,3-4H2,1-2H3/p+1
InChIKeyNZOXCKXJCZKMHV-UHFFFAOYSA-O
XLogP-0.33
TPSA44.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 5-0.33
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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Related Compounds

4-(2-methoxyethyl)-1,5-dimethyl-4H-1,2,4-triazol-1-ium-3-thiolate
CID 14849504
2-(2-hydroxyethyl)-4-methyl-1H-1,2,4-triazol-4-ium-5-thione
CID 20646203
(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methanol
CID 22938392
2-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 70564628
4-(2-hydroxyethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 13402333

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (CID 58997890) is 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is Cc1n(CCO)[nH]c(=S)[n+]1C.
What is the InChIKey of 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is NZOXCKXJCZKMHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3OS/c1-5-8(2)6(11)7-9(5)3-4-10/h10H,3-4H2,1-2H3/p+1.
What are the key properties of 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 174.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3,4-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 58997890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).