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

C21H22BrClN4O3S — CID 43870208

IUPACN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1C(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H22BrClN4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-14-8-9-17(22)18(23)10-14/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyZYMSOLMVFAKMBU-UHFFFAOYSA-N
MW525.86 g/mol
LogP5.59
Rot. Bonds9

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

N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870208) has the molecular formula C21H22BrClN4O3S and a molecular weight of 525.86 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870208
Molecular FormulaC21H22BrClN4O3S
Molecular Weight525.86 g/mol
Exact Mass524.03
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1C(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H22BrClN4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-14-8-9-17(22)18(23)10-14/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyZYMSOLMVFAKMBU-UHFFFAOYSA-N
XLogP5.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
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-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870189
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126345198
N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883666
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883207
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19640826
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19641195
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 4684699

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870208) is N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1C(C)Oc1cccc(OC)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZYMSOLMVFAKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-14-8-9-17(22)18(23)10-14/h5-11,13H,4,12H2,1-3H3,(H,24,28).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 525.86 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).