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

C21H19Cl3N4OS — CID 46753110

IUPAC(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCn1c(SCc2ccc(Cl)cc2Cl)nnc1C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H19Cl3N4OS/c1-27-19(25-26-21(27)30-12-13-8-9-14(22)11-17(13)24)18-7-4-10-28(18)20(29)15-5-2-3-6-16(15)23/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3
InChIKeyQWGJZTYCWATFPU-UHFFFAOYSA-N
MW481.84 g/mol
LogP6.04
Rot. Bonds5

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

(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 46753110) has the molecular formula C21H19Cl3N4OS and a molecular weight of 481.84 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID46753110
Molecular FormulaC21H19Cl3N4OS
Molecular Weight481.84 g/mol
Exact Mass480.03
IUPAC Name(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCn1c(SCc2ccc(Cl)cc2Cl)nnc1C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H19Cl3N4OS/c1-27-19(25-26-21(27)30-12-13-8-9-14(22)11-17(13)24)18-7-4-10-28(18)20(29)15-5-2-3-6-16(15)23/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3
InChIKeyQWGJZTYCWATFPU-UHFFFAOYSA-N
XLogP6.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 46752032
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751967
[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7419775
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
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-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 46753149
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-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46745874
[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
CID 7451399
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 46753158
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46745997

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 46753110) is (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is Cn1c(SCc2ccc(Cl)cc2Cl)nnc1C1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is QWGJZTYCWATFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4OS/c1-27-19(25-26-21(27)30-12-13-8-9-14(22)11-17(13)24)18-7-4-10-28(18)20(29)15-5-2-3-6-16(15)23/h2-3,5-6,8-9,11,18H,4,7,10,12H2,1H3.
What are the key properties of (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 481.84 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46753110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).