(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one

C16H20N4O2S — CID 124571290

IUPAC(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOCCn1cnnc1S[C@H]1CCN(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H20N4O2S/c1-12-3-5-13(6-4-12)20-8-7-14(15(20)21)23-16-18-17-11-19(16)9-10-22-2/h3-6,11,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyOZHBUJXMKYJSDG-AWEZNQCLSA-N
MW332.43 g/mol
LogP2.13
Rot. Bonds6

About (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one

(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 124571290) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID124571290
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOCCn1cnnc1S[C@H]1CCN(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H20N4O2S/c1-12-3-5-13(6-4-12)20-8-7-14(15(20)21)23-16-18-17-11-19(16)9-10-22-2/h3-6,11,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyOZHBUJXMKYJSDG-AWEZNQCLSA-N
XLogP2.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
CID 95633107
3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 71993083
(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 95968638
1-(4-chlorophenyl)-3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpyrrolidin-2-one
CID 111537006
1-(4-benzylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759752
(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one
CID 124571344
4-(2-methoxyethyl)-3-(1-methylpyrrolidin-2-yl)-1,2,4-triazole
CID 110255440
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
1-(2-ethylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78759737
(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 99829682
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235611
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 124571290) is (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one is COCCn1cnnc1S[C@H]1CCN(c2ccc(C)cc2)C1=O.
What is the InChIKey of (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is OZHBUJXMKYJSDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-3-5-13(6-4-12)20-8-7-14(15(20)21)23-16-18-17-11-19(16)9-10-22-2/h3-6,11,14H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one?
(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 332.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).