2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid

C6H9N3O2S — CID 57285155

IUPAC2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid
SMILESCn1ncnc1C(CS)C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9-5(7-3-8-9)4(2-12)6(10)11/h3-4,12H,2H2,1H3,(H,10,11)
InChIKeyWXFZRWUPGWHWMT-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.09
Rot. Bonds3

About 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid

2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid (PubChem CID 57285155) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid
PubChem CID57285155
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid
SMILESCn1ncnc1C(CS)C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9-5(7-3-8-9)4(2-12)6(10)11/h3-4,12H,2H2,1H3,(H,10,11)
InChIKeyWXFZRWUPGWHWMT-UHFFFAOYSA-N
XLogP-0.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 87083920
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
2-[2-(2-Fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84660871
2-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660872
2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84669895
2-[2-(2-Fluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84669896
2-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84672881
2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84680922
2-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84684352

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid (CID 57285155) is 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid is Cn1ncnc1C(CS)C(=O)O.
What is the InChIKey of 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid?
The InChIKey is WXFZRWUPGWHWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-9-5(7-3-8-9)4(2-12)6(10)11/h3-4,12H,2H2,1H3,(H,10,11).
What are the key properties of 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid?
2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid has a molecular weight of 187.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2,4-triazol-3-yl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 57285155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).