2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid

C9H13N3O4S — CID 57075098

IUPAC2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(C(CS)C(=O)O)nn1
InChIInChI=1S/C9H13N3O4S/c1-2-7(9(15)16)12-3-6(10-11-12)5(4-17)8(13)14/h3,5,7,17H,2,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyDNQCVYXZSYLGES-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.41
Rot. Bonds6

About 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid

2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid (PubChem CID 57075098) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid
PubChem CID57075098
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(C(CS)C(=O)O)nn1
InChIInChI=1S/C9H13N3O4S/c1-2-7(9(15)16)12-3-6(10-11-12)5(4-17)8(13)14/h3,5,7,17H,2,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyDNQCVYXZSYLGES-UHFFFAOYSA-N
XLogP0.41
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
2-(tetrazol-1-yl)butanoic acid
CID 21280327
1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
CID 82202502
(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid
CID 95800616
2-(4-amino-3-methylpyrazol-1-yl)butanoic acid
CID 165480611
2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid
CID 164664719
2-[4-(2-hydroxyethyl)triazol-1-yl]butanamide
CID 62901797
2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid
CID 154882163
(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid
CID 72916777
2-[4-[(tert-butylamino)methyl]triazol-1-yl]butanamide
CID 66194629
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-[4-(methylaminomethyl)triazol-1-yl]butanamide
CID 66214044

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid (CID 57075098) is 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid is CCC(C(=O)O)n1cc(C(CS)C(=O)O)nn1.
What is the InChIKey of 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid?
The InChIKey is DNQCVYXZSYLGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-2-7(9(15)16)12-3-6(10-11-12)5(4-17)8(13)14/h3,5,7,17H,2,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid?
2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxy-2-sulfanylethyl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 57075098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).