2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C24H21BrFN5OS — CID 4204981

IUPAC2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCC(Nc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C24H21BrFN5OS/c1-16(27-19-12-10-17(25)11-13-19)23-29-30-24(31(23)21-8-3-2-4-9-21)33-15-22(32)28-20-7-5-6-18(26)14-20/h2-14,16,27H,15H2,1H3,(H,28,32)
InChIKeyMMVLRSLRGWZESD-UHFFFAOYSA-N
MW526.44 g/mol
LogP6.07
Rot. Bonds8

About 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 4204981) has the molecular formula C24H21BrFN5OS and a molecular weight of 526.44 g/mol. Its IUPAC name is 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID4204981
Molecular FormulaC24H21BrFN5OS
Molecular Weight526.44 g/mol
Exact Mass525.06
IUPAC Name2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCC(Nc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C24H21BrFN5OS/c1-16(27-19-12-10-17(25)11-13-19)23-29-30-24(31(23)21-8-3-2-4-9-21)33-15-22(32)28-20-7-5-6-18(26)14-20/h2-14,16,27H,15H2,1H3,(H,28,32)
InChIKeyMMVLRSLRGWZESD-UHFFFAOYSA-N
XLogP6.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
N-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4042404
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 2517978
[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 3570863
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 4204981) is 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CC(Nc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is MMVLRSLRGWZESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5OS/c1-16(27-19-12-10-17(25)11-13-19)23-29-30-24(31(23)21-8-3-2-4-9-21)33-15-22(32)28-20-7-5-6-18(26)14-20/h2-14,16,27H,15H2,1H3,(H,28,32).
What are the key properties of 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 526.44 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 4204981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).