2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide

C20H18BrClFN5O2S — CID 4276787

IUPAC2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H18BrClFN5O2S/c1-2-28-17(10-18(29)24-13-5-3-12(23)4-6-13)26-27-20(28)31-11-19(30)25-14-7-8-15(21)16(22)9-14/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyBXQWLTPGJAPQPP-UHFFFAOYSA-N
MW526.82 g/mol
LogP4.76
Rot. Bonds8

About 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide

2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4276787) has the molecular formula C20H18BrClFN5O2S and a molecular weight of 526.82 g/mol. Its IUPAC name is 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID4276787
Molecular FormulaC20H18BrClFN5O2S
Molecular Weight526.82 g/mol
Exact Mass525.00
IUPAC Name2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H18BrClFN5O2S/c1-2-28-17(10-18(29)24-13-5-3-12(23)4-6-13)26-27-20(28)31-11-19(30)25-14-7-8-15(21)16(22)9-14/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyBXQWLTPGJAPQPP-UHFFFAOYSA-N
XLogP4.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.82
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126357584
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365735
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2215223
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 2220014
N-(2,3-dichlorophenyl)-2-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5035609
2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126371608
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3894217
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 4276787) is 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is BXQWLTPGJAPQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN5O2S/c1-2-28-17(10-18(29)24-13-5-3-12(23)4-6-13)26-27-20(28)31-11-19(30)25-14-7-8-15(21)16(22)9-14/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 526.82 g/mol, XLogP of 4.76, 8 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-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).