2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C24H25Cl2N5O2S — CID 46753149

IUPAC2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H25Cl2N5O2S/c1-3-30-22(20-12-7-13-31(20)23(33)16-8-4-5-9-18(16)26)28-29-24(30)34-14-21(32)27-19-11-6-10-17(25)15(19)2/h4-6,8-11,20H,3,7,12-14H2,1-2H3,(H,27,32)
InChIKeyFPZRYMAFESJLRA-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.62
Rot. Bonds7

About 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 46753149) has the molecular formula C24H25Cl2N5O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID46753149
Molecular FormulaC24H25Cl2N5O2S
Molecular Weight518.47 g/mol
Exact Mass517.11
IUPAC Name2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H25Cl2N5O2S/c1-3-30-22(20-12-7-13-31(20)23(33)16-8-4-5-9-18(16)26)28-29-24(30)34-14-21(32)27-19-11-6-10-17(25)15(19)2/h4-6,8-11,20H,3,7,12-14H2,1-2H3,(H,27,32)
InChIKeyFPZRYMAFESJLRA-UHFFFAOYSA-N
XLogP5.62
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 46753243
N-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727069
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747599
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746883
N-(4-chlorophenyl)-2-[[5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746115
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 46747620
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 46746878
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is FPZRYMAFESJLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2S/c1-3-30-22(20-12-7-13-31(20)23(33)16-8-4-5-9-18(16)26)28-29-24(30)34-14-21(32)27-19-11-6-10-17(25)15(19)2/h4-6,8-11,20H,3,7,12-14H2,1-2H3,(H,27,32).
What are the key properties of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 518.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 46753149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).