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

C20H20BrFN4O3S — CID 43883653

IUPACN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1
InChIInChI=1S/C20H20BrFN4O3S/c1-12(29-15-7-5-14(28-3)6-8-15)19-24-25-20(26(19)2)30-11-18(27)23-17-9-4-13(21)10-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyNSSHIJVBBBWEAR-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.60
Rot. Bonds8

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

N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43883653) has the molecular formula C20H20BrFN4O3S and a molecular weight of 495.37 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43883653
Molecular FormulaC20H20BrFN4O3S
Molecular Weight495.37 g/mol
Exact Mass494.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1
InChIInChI=1S/C20H20BrFN4O3S/c1-12(29-15-7-5-14(28-3)6-8-15)19-24-25-20(26(19)2)30-11-18(27)23-17-9-4-13(21)10-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyNSSHIJVBBBWEAR-UHFFFAOYSA-N
XLogP4.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868177
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883677
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883676
N-(2,6-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883633
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640143
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307040
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19637865
N-(4-bromo-2-chlorophenyl)-2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641085
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306967
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43883653) is N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NSSHIJVBBBWEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O3S/c1-12(29-15-7-5-14(28-3)6-8-15)19-24-25-20(26(19)2)30-11-18(27)23-17-9-4-13(21)10-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.37 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43883653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).