2-hydroxy-1-(2H-triazol-4-yl)ethanethione

C4H5N3OS — CID 91308743

IUPAC2-hydroxy-1-(2H-triazol-4-yl)ethanethione
SMILESOCC(=S)c1cn[nH]n1
InChIInChI=1S/C4H5N3OS/c8-2-4(9)3-1-5-7-6-3/h1,8H,2H2,(H,5,6,7)
InChIKeyUHTCXQLAAACCTI-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.49
Rot. Bonds2

About 2-hydroxy-1-(2H-triazol-4-yl)ethanethione

2-hydroxy-1-(2H-triazol-4-yl)ethanethione (PubChem CID 91308743) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-hydroxy-1-(2H-triazol-4-yl)ethanethione.

Molecular Properties

Compound Name2-hydroxy-1-(2H-triazol-4-yl)ethanethione
PubChem CID91308743
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name2-hydroxy-1-(2H-triazol-4-yl)ethanethione
SMILESOCC(=S)c1cn[nH]n1
InChIInChI=1S/C4H5N3OS/c8-2-4(9)3-1-5-7-6-3/h1,8H,2H2,(H,5,6,7)
InChIKeyUHTCXQLAAACCTI-UHFFFAOYSA-N
XLogP-0.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 172680911
gold(3+);tris(2H-triazole-4-carboxylate)
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magnesium bis(2H-triazole-4-carboxylate)
CID 170158138
2H-triazole-4-carbohydrazide
CID 50989778
2H-triazole-4-carboximidamide;hydrochloride
CID 136981736
(2R)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 78929265
N-(1H-pyrazol-5-yl)-2H-triazole-4-carboxamide
CID 78980090
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
propan-2-yl 2H-triazole-4-carboxylate
CID 12998526
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
4-amino-2H-triazine-5-thione
CID 68762394
N-(2,2-difluoro-3-hydroxypropyl)-2H-triazole-4-carboxamide
CID 104857347

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(2H-triazol-4-yl)ethanethione?
The IUPAC name of 2-hydroxy-1-(2H-triazol-4-yl)ethanethione (CID 91308743) is 2-hydroxy-1-(2H-triazol-4-yl)ethanethione.
What is the SMILES notation for 2-hydroxy-1-(2H-triazol-4-yl)ethanethione?
The canonical SMILES for 2-hydroxy-1-(2H-triazol-4-yl)ethanethione is OCC(=S)c1cn[nH]n1.
What is the InChIKey of 2-hydroxy-1-(2H-triazol-4-yl)ethanethione?
The InChIKey is UHTCXQLAAACCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-2-4(9)3-1-5-7-6-3/h1,8H,2H2,(H,5,6,7).
What are the key properties of 2-hydroxy-1-(2H-triazol-4-yl)ethanethione?
2-hydroxy-1-(2H-triazol-4-yl)ethanethione has a molecular weight of 143.17 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(2H-triazol-4-yl)ethanethione is sourced from PubChem (CID 91308743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).