N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21BrF2N4O2S — CID 126358220

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C24H21BrF2N4O2S/c1-3-31-21(12-33-20-9-8-15-6-4-5-7-17(15)14(20)2)29-30-24(31)34-13-22(32)28-23-18(25)10-16(26)11-19(23)27/h4-11H,3,12-13H2,1-2H3,(H,28,32)
InChIKeyDMAVOEZVFWSZOJ-UHFFFAOYSA-N
MW547.43 g/mol
LogP6.11
Rot. Bonds8

About N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126358220) has the molecular formula C24H21BrF2N4O2S and a molecular weight of 547.43 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126358220
Molecular FormulaC24H21BrF2N4O2S
Molecular Weight547.43 g/mol
Exact Mass546.05
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C24H21BrF2N4O2S/c1-3-31-21(12-33-20-9-8-15-6-4-5-7-17(15)14(20)2)29-30-24(31)34-13-22(32)28-23-18(25)10-16(26)11-19(23)27/h4-11H,3,12-13H2,1-2H3,(H,28,32)
InChIKeyDMAVOEZVFWSZOJ-UHFFFAOYSA-N
XLogP6.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 126366795
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367835
methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359791
2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126364808
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25246992
N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1292529
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040662
N-(2,4-difluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643454
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163355
N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126360787
N-(4-bromo-2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361520
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2202322

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126358220) is N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DMAVOEZVFWSZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O2S/c1-3-31-21(12-33-20-9-8-15-6-4-5-7-17(15)14(20)2)29-30-24(31)34-13-22(32)28-23-18(25)10-16(26)11-19(23)27/h4-11H,3,12-13H2,1-2H3,(H,28,32).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 547.43 g/mol, XLogP of 6.11, 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-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126358220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).