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

C10H15N3O3S — CID 80996047

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCCCn1c(SC2CCC2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H15N3O3S/c1-2-5-13-9(16)11-12-10(13)17-7-4-3-6(7)8(14)15/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15)
InChIKeyOVAFUHOROYYZFJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.94
Rot. Bonds5

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 80996047) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID80996047
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCCCn1c(SC2CCC2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H15N3O3S/c1-2-5-13-9(16)11-12-10(13)17-7-4-3-6(7)8(14)15/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15)
InChIKeyOVAFUHOROYYZFJ-UHFFFAOYSA-N
XLogP0.94
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 17390723
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64632361
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63920660
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64737164
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930509

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid (CID 80996047) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid is CCCn1c(SC2CCC2C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is OVAFUHOROYYZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-5-13-9(16)11-12-10(13)17-7-4-3-6(7)8(14)15/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).