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

C20H20FN5O2S — CID 55570211

IUPAC2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2F)c1
InChIInChI=1S/C20H20FN5O2S/c1-13-24-25-20(26(13)17-8-5-7-16(10-17)23-14(2)27)29-12-19(28)22-11-15-6-3-4-9-18(15)21/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyRUIRSFPUYJDTMF-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.08
Rot. Bonds7

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

2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 55570211) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID55570211
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2F)c1
InChIInChI=1S/C20H20FN5O2S/c1-13-24-25-20(26(13)17-8-5-7-16(10-17)23-14(2)27)29-12-19(28)22-11-15-6-3-4-9-18(15)21/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyRUIRSFPUYJDTMF-UHFFFAOYSA-N
XLogP3.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
2-(4-acetamidophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 2537006
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 133371071
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide (CID 55570211) is 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2F)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is RUIRSFPUYJDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-13-24-25-20(26(13)17-8-5-7-16(10-17)23-14(2)27)29-12-19(28)22-11-15-6-3-4-9-18(15)21/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 55570211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).