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

C10H17N3O3S — CID 79391799

IUPAC2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SC(C)C(C)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-4-5-13-9(16)11-12-10(13)17-7(3)6(2)8(14)15/h6-7H,4-5H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyAORZXMGZEPFEGT-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.18
Rot. Bonds6

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

2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 79391799) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID79391799
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SC(C)C(C)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-4-5-13-9(16)11-12-10(13)17-7(3)6(2)8(14)15/h6-7H,4-5H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyAORZXMGZEPFEGT-UHFFFAOYSA-N
XLogP1.18
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 79391799) is 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCCn1c(SC(C)C(C)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is AORZXMGZEPFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-4-5-13-9(16)11-12-10(13)17-7(3)6(2)8(14)15/h6-7H,4-5H2,1-3H3,(H,11,16)(H,14,15).
What are the key properties of 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 259.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 79391799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).