2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid

C4H5N3OS — CID 18477006

IUPAC2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ncn[nH]1
InChIInChI=1S/C4H5N3OS/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7)
InChIKeyXEMGPDMUMRDTFI-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.20
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid

2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid (PubChem CID 18477006) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid
PubChem CID18477006
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ncn[nH]1
InChIInChI=1S/C4H5N3OS/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7)
InChIKeyXEMGPDMUMRDTFI-UHFFFAOYSA-N
XLogP-0.20
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
2-(1H-1,2,4-triazol-3-yl)acetamide
CID 20107017
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 87083920
1,1,1-trifluoro-3-(1H-1,2,4-triazol-3-yl)propan-2-one
CID 165837670
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
CID 18770369
2-(1H-1,2,4-triazol-5-yl)ethanethial
CID 20144885
1-(1H-1,2,4-triazol-5-yl)ethanethiol
CID 20487089
3-(2-Acetylthioethyl)-1H-1,2,4-triazole
CID 21265796
2-(1H-1,2,4-triazol-3-yl)acetaldehyde
CID 21417244
3-(1H-1,2,4-triazol-3-yl)propanal
CID 23284967
2-(1H-1,2,4-triazol-3-yl)propanal
CID 23285057

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid (CID 18477006) is 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid is O=C(S)Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid?
The InChIKey is XEMGPDMUMRDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid?
2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid has a molecular weight of 143.17 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)ethanethioic S-acid is sourced from PubChem (CID 18477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).