N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19BrF2N4O2S — CID 2040662

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19BrF2N4O2S/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(25)11-16(26)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyHVGPVEMKWWCNSE-UHFFFAOYSA-N
MW545.41 g/mol
LogP5.93
Rot. Bonds8

About N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2040662) has the molecular formula C24H19BrF2N4O2S and a molecular weight of 545.41 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2040662
Molecular FormulaC24H19BrF2N4O2S
Molecular Weight545.41 g/mol
Exact Mass544.04
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19BrF2N4O2S/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(25)11-16(26)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyHVGPVEMKWWCNSE-UHFFFAOYSA-N
XLogP5.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4919703
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2026391
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2040662) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2-c2ccccc2)cc1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HVGPVEMKWWCNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2N4O2S/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(25)11-16(26)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 545.41 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2040662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).