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

C9H15N3O3S — CID 94782975

IUPAC(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(S[C@@H](CC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-3-5-12-8(15)10-11-9(12)16-6(4-2)7(13)14/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14)/t6-/m0/s1
InChIKeyWCPSRWMCVSWYCP-LURJTMIESA-N
MW245.30 g/mol
LogP0.94
Rot. Bonds6

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

(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 94782975) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID94782975
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(S[C@@H](CC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-3-5-12-8(15)10-11-9(12)16-6(4-2)7(13)14/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14)/t6-/m0/s1
InChIKeyWCPSRWMCVSWYCP-LURJTMIESA-N
XLogP0.94
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62884573
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883882
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
3-(4-aminoheptan-3-ylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 64633132
5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979329
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8629889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 94782975) is (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCCn1c(S[C@@H](CC)C(=O)O)n[nH]c1=O.
What is the InChIKey of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is WCPSRWMCVSWYCP-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-5-12-8(15)10-11-9(12)16-6(4-2)7(13)14/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 94782975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).