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

C19H18FN5O2S — CID 55569321

IUPAC2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12(18(27)23-17-9-4-3-8-16(17)20)28-19-24-21-11-25(19)15-7-5-6-14(10-15)22-13(2)26/h3-12H,1-2H3,(H,22,26)(H,23,27)
InChIKeyFPIMERNGUIXKLP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.48
Rot. Bonds6

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

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 55569321) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID55569321
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12(18(27)23-17-9-4-3-8-16(17)20)28-19-24-21-11-25(19)15-7-5-6-14(10-15)22-13(2)26/h3-12H,1-2H3,(H,22,26)(H,23,27)
InChIKeyFPIMERNGUIXKLP-UHFFFAOYSA-N
XLogP3.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
(2R)-N-naphthalen-1-yl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652783
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (CID 55569321) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2F)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is FPIMERNGUIXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12(18(27)23-17-9-4-3-8-16(17)20)28-19-24-21-11-25(19)15-7-5-6-14(10-15)22-13(2)26/h3-12H,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 399.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 55569321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).