(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

C15H17ClN4OS — CID 95633107

IUPAC(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCCn1c(C)nnc1S[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN4OS/c1-3-19-10(2)17-18-15(19)22-13-8-9-20(14(13)21)12-6-4-11(16)5-7-12/h4-7,13H,3,8-9H2,1-2H3/t13-/m1/s1
InChIKeyMXTIKQDGNSEIGW-CYBMUJFWSA-N
MW336.85 g/mol
LogP3.16
Rot. Bonds4

About (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (PubChem CID 95633107) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
PubChem CID95633107
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCCn1c(C)nnc1S[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN4OS/c1-3-19-10(2)17-18-15(19)22-13-8-9-20(14(13)21)12-6-4-11(16)5-7-12/h4-7,13H,3,8-9H2,1-2H3/t13-/m1/s1
InChIKeyMXTIKQDGNSEIGW-CYBMUJFWSA-N
XLogP3.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpyrrolidin-2-one
CID 111537006
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 124571290
(3R)-3-amino-1-(4-chlorophenyl)pyrrolidin-2-one
CID 58714338
4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
CID 124624544
(3S)-1-(4-chlorophenyl)-N-ethoxy-2-oxopyrrolidine-3-carboxamide
CID 94211690
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9119991
1-(4-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 46347377

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (CID 95633107) is (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is CCn1c(C)nnc1S[C@@H]1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The InChIKey is MXTIKQDGNSEIGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-3-19-10(2)17-18-15(19)22-13-8-9-20(14(13)21)12-6-4-11(16)5-7-12/h4-7,13H,3,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
(3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one has a molecular weight of 336.85 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is sourced from PubChem (CID 95633107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).