2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide

C20H18BrCl2N5O2S — CID 126349255

IUPAC2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H18BrCl2N5O2S/c1-11-7-12(21)3-6-16(11)25-19(30)10-31-20-27-26-17(28(20)2)9-18(29)24-13-4-5-14(22)15(23)8-13/h3-8H,9-10H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyDMVWHLVSYDPUEH-UHFFFAOYSA-N
MW543.27 g/mol
LogP5.10
Rot. Bonds7

About 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide

2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 126349255) has the molecular formula C20H18BrCl2N5O2S and a molecular weight of 543.27 g/mol. Its IUPAC name is 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID126349255
Molecular FormulaC20H18BrCl2N5O2S
Molecular Weight543.27 g/mol
Exact Mass540.97
IUPAC Name2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H18BrCl2N5O2S/c1-11-7-12(21)3-6-16(11)25-19(30)10-31-20-27-26-17(28(20)2)9-18(29)24-13-4-5-14(22)15(23)8-13/h3-8H,9-10H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyDMVWHLVSYDPUEH-UHFFFAOYSA-N
XLogP5.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.27
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126358986
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 5027918
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2223236
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4541713
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126353331
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (CID 126349255) is 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is DMVWHLVSYDPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N5O2S/c1-11-7-12(21)3-6-16(11)25-19(30)10-31-20-27-26-17(28(20)2)9-18(29)24-13-4-5-14(22)15(23)8-13/h3-8H,9-10H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 543.27 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126349255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).