2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid

C5H5N3O2S — CID 57069680

IUPAC2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(C=S)n[nH]1
InChIInChI=1S/C5H5N3O2S/c9-5(10)1-3-6-4(2-11)8-7-3/h2H,1H2,(H,9,10)(H,6,7,8)
InChIKeyARIDYMRNMNABKV-UHFFFAOYSA-N
MW171.18 g/mol
LogP-0.22
Rot. Bonds3

About 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid

2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 57069680) has the molecular formula C5H5N3O2S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID57069680
Molecular FormulaC5H5N3O2S
Molecular Weight171.18 g/mol
Exact Mass171.01
IUPAC Name2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(C=S)n[nH]1
InChIInChI=1S/C5H5N3O2S/c9-5(10)1-3-6-4(2-11)8-7-3/h2H,1H2,(H,9,10)(H,6,7,8)
InChIKeyARIDYMRNMNABKV-UHFFFAOYSA-N
XLogP-0.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid (CID 57069680) is 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid is O=C(O)Cc1nc(C=S)n[nH]1.
What is the InChIKey of 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is ARIDYMRNMNABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2S/c9-5(10)1-3-6-4(2-11)8-7-3/h2H,1H2,(H,9,10)(H,6,7,8).
What are the key properties of 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid?
2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 171.18 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methanethioyl-1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 57069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).