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

C17H14BrFN4OS — CID 3137620

IUPAC2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H14BrFN4OS/c1-23-16(13-4-2-3-5-14(13)18)21-22-17(23)25-10-15(24)20-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,24)
InChIKeyLWQCJALZMRSYMG-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.11
Rot. Bonds5

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

2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 3137620) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID3137620
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H14BrFN4OS/c1-23-16(13-4-2-3-5-14(13)18)21-22-17(23)25-10-15(24)20-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,24)
InChIKeyLWQCJALZMRSYMG-UHFFFAOYSA-N
XLogP4.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3167018
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 29173243
N-(4-bromo-3-methylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35985279
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7815706

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 3137620) is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is LWQCJALZMRSYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-23-16(13-4-2-3-5-14(13)18)21-22-17(23)25-10-15(24)20-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 421.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3137620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).