2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid

C4H5N3O2S — CID 87083920

IUPAC2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)C(S)c1ncn[nH]1
InChIInChI=1S/C4H5N3O2S/c8-4(9)2(10)3-5-1-6-7-3/h1-2,10H,(H,8,9)(H,5,6,7)
InChIKeyYVEIJLOLMHWHIZ-UHFFFAOYSA-N
MW159.17 g/mol
LogP-0.14
Rot. Bonds2

About 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid

2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 87083920) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID87083920
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)C(S)c1ncn[nH]1
InChIInChI=1S/C4H5N3O2S/c8-4(9)2(10)3-5-1-6-7-3/h1-2,10H,(H,8,9)(H,5,6,7)
InChIKeyYVEIJLOLMHWHIZ-UHFFFAOYSA-N
XLogP-0.14
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoic acid
CID 84020958
2-fluoro-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 131123361
1H-1,2,4-Triazole-5-ethanethioic acid
CID 18477006
2-(1H-1,2,4-triazol-3-yl)propanoic acid
CID 22215305
2-(4-Amino-1,2,4-triazol-3-yl)acetic acid
CID 53707198
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
CID 57043650
2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 57069680
2-(2-Methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid
CID 57285155
2-(1H-1,2,4-Triazol-5-yl)acetic acid hydrochloride
CID 67303595

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid (CID 87083920) is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid is O=C(O)C(S)c1ncn[nH]1.
What is the InChIKey of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is YVEIJLOLMHWHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c8-4(9)2(10)3-5-1-6-7-3/h1-2,10H,(H,8,9)(H,5,6,7).
What are the key properties of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid?
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 159.17 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 87083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).