4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid

C7H11N3O3S — CID 107410218

IUPAC4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCSCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3S/c1-14-3-2-5(6(11)12)10-4-8-9-7(10)13/h4-5H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyVKTANUDEHDFPJO-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.05
Rot. Bonds5

About 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid

4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410218) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410218
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCSCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3S/c1-14-3-2-5(6(11)12)10-4-8-9-7(10)13/h4-5H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyVKTANUDEHDFPJO-UHFFFAOYSA-N
XLogP-0.05
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
CID 55128722
2-(ethylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128816
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 55128954
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
CID 55144557
2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 55144753
2-amino-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 55144754
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55208988
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 60626344
2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 60626452
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 60666844
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62032754

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410218) is 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CSCCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is VKTANUDEHDFPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-14-3-2-5(6(11)12)10-4-8-9-7(10)13/h4-5H,2-3H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 217.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).