2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H18N4O3S — CID 4772876

IUPAC2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(CN2CC(c3ccccc3)CC2=O)nnc1SCC(=O)O
InChIInChI=1S/C16H18N4O3S/c1-19-13(17-18-16(19)24-10-15(22)23)9-20-8-12(7-14(20)21)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,22,23)
InChIKeyJSINXMKAZFIHPA-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.51
Rot. Bonds6

About 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4772876) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4772876
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(CN2CC(c3ccccc3)CC2=O)nnc1SCC(=O)O
InChIInChI=1S/C16H18N4O3S/c1-19-13(17-18-16(19)24-10-15(22)23)9-20-8-12(7-14(20)21)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,22,23)
InChIKeyJSINXMKAZFIHPA-UHFFFAOYSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2223813
2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 781884
4-phenyl-1-propylpyrrolidin-2-one
CID 13362249
1-[(4-methylphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 155799488
(4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-2-one
CID 97281019
N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 42332517
(4S)-1-[3-(dimethylamino)propyl]-4-phenylpyrrolidin-2-one
CID 746436
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95228409
dimethyl-[3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]propyl]azanium
CID 6936015
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4772876) is 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(CN2CC(c3ccccc3)CC2=O)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JSINXMKAZFIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-13(17-18-16(19)24-10-15(22)23)9-20-8-12(7-14(20)21)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,22,23).
What are the key properties of 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 346.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4772876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).