N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C22H24ClN5O2S — CID 2231744

IUPACN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl
InChIInChI=1S/C22H24ClN5O2S/c1-14-8-9-16(12-17(14)23)24-20(29)11-10-19-26-27-22(28(19)3)31-13-21(30)25-18-7-5-4-6-15(18)2/h4-9,12H,10-11,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyLQDLLLVBAWSVLF-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.39
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 2231744) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID2231744
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl
InChIInChI=1S/C22H24ClN5O2S/c1-14-8-9-16(12-17(14)23)24-20(29)11-10-19-26-27-22(28(19)3)31-13-21(30)25-18-7-5-4-6-15(18)2/h4-9,12H,10-11,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyLQDLLLVBAWSVLF-UHFFFAOYSA-N
XLogP4.39
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
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CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
N-(2-chloro-4-methyl-phenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073591
N-(2,3-dichlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073594
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 1840789
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-[3-chloro-4-(4-morpholinyl)phenyl]acetamide
CID 2981260
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 2231744) is N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is LQDLLLVBAWSVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-14-8-9-16(12-17(14)23)24-20(29)11-10-19-26-27-22(28(19)3)31-13-21(30)25-18-7-5-4-6-15(18)2/h4-9,12H,10-11,13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 457.99 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 2231744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).