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

C18H14BrCl3N4OS — CID 19728961

IUPACN-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14BrCl3N4OS/c1-2-26-17(12-5-4-11(20)8-13(12)21)24-25-18(26)28-9-16(27)23-15-6-3-10(19)7-14(15)22/h3-8H,2,9H2,1H3,(H,23,27)
InChIKeyITBKDJLEHTURQN-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.42
Rot. Bonds6

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

N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19728961) has the molecular formula C18H14BrCl3N4OS and a molecular weight of 520.67 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19728961
Molecular FormulaC18H14BrCl3N4OS
Molecular Weight520.67 g/mol
Exact Mass517.91
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14BrCl3N4OS/c1-2-26-17(12-5-4-11(20)8-13(12)21)24-25-18(26)28-9-16(27)23-15-6-3-10(19)7-14(15)22/h3-8H,2,9H2,1H3,(H,23,27)
InChIKeyITBKDJLEHTURQN-UHFFFAOYSA-N
XLogP6.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058447
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301289
N-(4-bromo-2-methylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378487
N-(4-bromo-2-chlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717766
N-(4-bromo-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029928
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4500007
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19728971
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728308
N-(4-bromo-2-chlorophenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721242
N-(4-bromo-2-chlorophenyl)-2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642252
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19728961) is N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ITBKDJLEHTURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl3N4OS/c1-2-26-17(12-5-4-11(20)8-13(12)21)24-25-18(26)28-9-16(27)23-15-6-3-10(19)7-14(15)22/h3-8H,2,9H2,1H3,(H,23,27).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 520.67 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19728961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).