[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone

C22H22Cl2N4OS — CID 46752032

IUPAC[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCc3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C22H22Cl2N4OS/c1-14-5-3-6-15(11-14)21(29)28-10-4-7-19(28)20-25-26-22(27(20)2)30-13-16-8-9-17(23)12-18(16)24/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3
InChIKeyHURGLYLGXIWEJC-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.70
Rot. Bonds5

About [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone

[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 46752032) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
PubChem CID46752032
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC Name[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC2c2nnc(SCc3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C22H22Cl2N4OS/c1-14-5-3-6-15(11-14)21(29)28-10-4-7-19(28)20-25-26-22(27(20)2)30-13-16-8-9-17(23)12-18(16)24/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3
InChIKeyHURGLYLGXIWEJC-UHFFFAOYSA-N
XLogP5.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 46753110
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751967
N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751928
[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7419775
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46751965
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46751993
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 46752008
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752217
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747474
N-cyclohexyl-2-[[4-ethyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46752085
2-[[4-ethyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 46752121

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone (CID 46752032) is [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC2c2nnc(SCc3ccc(Cl)cc3Cl)n2C)c1.
What is the InChIKey of [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is HURGLYLGXIWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-14-5-3-6-15(11-14)21(29)28-10-4-7-19(28)20-25-26-22(27(20)2)30-13-16-8-9-17(23)12-18(16)24/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3.
What are the key properties of [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 461.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 46752032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).