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

C10H17N3O3S — CID 55179948

IUPAC3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SC(CC)CC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-3-5-13-9(16)11-12-10(13)17-7(4-2)6-8(14)15/h7H,3-6H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyFBBGSQQTTJJXHG-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.33
Rot. Bonds7

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

3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 55179948) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID55179948
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SC(CC)CC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-3-5-13-9(16)11-12-10(13)17-7(4-2)6-8(14)15/h7H,3-6H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyFBBGSQQTTJJXHG-UHFFFAOYSA-N
XLogP1.33
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 55179948) is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCCn1c(SC(CC)CC(=O)O)n[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is FBBGSQQTTJJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-3-5-13-9(16)11-12-10(13)17-7(4-2)6-8(14)15/h7H,3-6H2,1-2H3,(H,11,16)(H,14,15).
What are the key properties of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 259.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 55179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).