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

C22H25BrN4O3S — CID 43869139

IUPACN-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C22H25BrN4O3S/c1-5-27-21(15(3)30-19-9-7-6-8-18(19)29-4)25-26-22(27)31-13-20(28)24-17-11-10-16(23)12-14(17)2/h6-12,15H,5,13H2,1-4H3,(H,24,28)
InChIKeyXYVDASRWHLYAHQ-UHFFFAOYSA-N
MW505.44 g/mol
LogP5.25
Rot. Bonds9

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

N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43869139) has the molecular formula C22H25BrN4O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43869139
Molecular FormulaC22H25BrN4O3S
Molecular Weight505.44 g/mol
Exact Mass504.08
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(C)Oc1ccccc1OC
InChIInChI=1S/C22H25BrN4O3S/c1-5-27-21(15(3)30-19-9-7-6-8-18(19)29-4)25-26-22(27)31-13-20(28)24-17-11-10-16(23)12-14(17)2/h6-12,15H,5,13H2,1-4H3,(H,24,28)
InChIKeyXYVDASRWHLYAHQ-UHFFFAOYSA-N
XLogP5.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869082
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869014
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869867
N-(4-acetamido-3-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869034
N-(2-bromophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868962
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867576
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126161206
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869053
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869638
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869264
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177278
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868154

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43869139) is N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(C)Oc1ccccc1OC.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XYVDASRWHLYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3S/c1-5-27-21(15(3)30-19-9-7-6-8-18(19)29-4)25-26-22(27)31-13-20(28)24-17-11-10-16(23)12-14(17)2/h6-12,15H,5,13H2,1-4H3,(H,24,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 505.44 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).