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

C20H19BrClFN4OS2 — CID 126365735

IUPACN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H19BrClFN4OS2/c1-2-27-18(11-29-10-13-3-5-14(23)6-4-13)25-26-20(27)30-12-19(28)24-15-7-8-16(21)17(22)9-15/h3-9H,2,10-12H2,1H3,(H,24,28)
InChIKeyNBJKUSWKILBONJ-UHFFFAOYSA-N
MW529.89 g/mol
LogP6.02
Rot. Bonds9

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

N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126365735) has the molecular formula C20H19BrClFN4OS2 and a molecular weight of 529.89 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126365735
Molecular FormulaC20H19BrClFN4OS2
Molecular Weight529.89 g/mol
Exact Mass527.99
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H19BrClFN4OS2/c1-2-27-18(11-29-10-13-3-5-14(23)6-4-13)25-26-20(27)30-12-19(28)24-15-7-8-16(21)17(22)9-15/h3-9H,2,10-12H2,1H3,(H,24,28)
InChIKeyNBJKUSWKILBONJ-UHFFFAOYSA-N
XLogP6.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 56.02
H-Bond Donors ≤ 51
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-(4-fluorophenyl)acetamide
CID 4276787
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367448
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-(3-chloro-4-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365147
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2206139
N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362797
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2215223
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126363361
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126364515
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363530

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126365735) is N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NBJKUSWKILBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4OS2/c1-2-27-18(11-29-10-13-3-5-14(23)6-4-13)25-26-20(27)30-12-19(28)24-15-7-8-16(21)17(22)9-15/h3-9H,2,10-12H2,1H3,(H,24,28).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.89 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126365735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).