2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide

C17H12Cl3FN4OS — CID 42978543

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3FN4OS/c1-8(16(26)22-14-11(19)6-9(18)7-12(14)20)27-17-23-15(24-25-17)10-4-2-3-5-13(10)21/h2-8H,1H3,(H,22,26)(H,23,24,25)
InChIKeyHXHQYBFXKDSCFV-UHFFFAOYSA-N
MW445.73 g/mol
LogP5.69
Rot. Bonds5

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide (PubChem CID 42978543) has the molecular formula C17H12Cl3FN4OS and a molecular weight of 445.73 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
PubChem CID42978543
Molecular FormulaC17H12Cl3FN4OS
Molecular Weight445.73 g/mol
Exact Mass443.98
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3FN4OS/c1-8(16(26)22-14-11(19)6-9(18)7-12(14)20)27-17-23-15(24-25-17)10-4-2-3-5-13(10)21/h2-8H,1H3,(H,22,26)(H,23,24,25)
InChIKeyHXHQYBFXKDSCFV-UHFFFAOYSA-N
XLogP5.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
N-(2-chloro-3-pyridinyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422491
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954188
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide (CID 42978543) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide is CC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide?
The InChIKey is HXHQYBFXKDSCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4OS/c1-8(16(26)22-14-11(19)6-9(18)7-12(14)20)27-17-23-15(24-25-17)10-4-2-3-5-13(10)21/h2-8H,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide has a molecular weight of 445.73 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide is sourced from PubChem (CID 42978543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).