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

C9H15N3O3S — CID 62883882

IUPAC2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-4-6(7(13)14)16-9-11-10-8(15)12(9)5(2)3/h5-6H,4H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyMNSZYQBNFUWJPJ-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.11
Rot. Bonds5

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

2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 62883882) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID62883882
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-4-6(7(13)14)16-9-11-10-8(15)12(9)5(2)3/h5-6H,4H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyMNSZYQBNFUWJPJ-UHFFFAOYSA-N
XLogP1.11
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975744
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
2-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883315
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55128674

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 62883882) is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCC(Sc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is MNSZYQBNFUWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-4-6(7(13)14)16-9-11-10-8(15)12(9)5(2)3/h5-6H,4H2,1-3H3,(H,10,15)(H,13,14).
What are the key properties of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 245.30 g/mol, XLogP of 1.11, 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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 62883882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).