3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C10H17N3O3S — CID 55128664

IUPAC3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)C(Sc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C10H17N3O3S/c1-5(2)7(8(14)15)17-10-12-11-9(16)13(10)6(3)4/h5-7H,1-4H3,(H,11,16)(H,14,15)
InChIKeyYCLDIJYLNYNXMA-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.35
Rot. Bonds5

About 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 55128664) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID55128664
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)C(Sc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C10H17N3O3S/c1-5(2)7(8(14)15)17-10-12-11-9(16)13(10)6(3)4/h5-7H,1-4H3,(H,11,16)(H,14,15)
InChIKeyYCLDIJYLNYNXMA-UHFFFAOYSA-N
XLogP1.35
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 55128664) is 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CC(C)C(Sc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is YCLDIJYLNYNXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-5(2)7(8(14)15)17-10-12-11-9(16)13(10)6(3)4/h5-7H,1-4H3,(H,11,16)(H,14,15).
What are the key properties of 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 259.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55128664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).