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

C21H22ClFN4O2S — CID 55468496

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-13(2)20(14-3-7-16(23)8-4-14)25-19(28)12-30-21-24-18(26-27-21)11-29-17-9-5-15(22)6-10-17/h3-10,13,20H,11-12H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyMZPGRPHIMVDNJM-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.78
Rot. Bonds9

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

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (PubChem CID 55468496) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
PubChem CID55468496
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-13(2)20(14-3-7-16(23)8-4-14)25-19(28)12-30-21-24-18(26-27-21)11-29-17-9-5-15(22)6-10-17/h3-10,13,20H,11-12H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyMZPGRPHIMVDNJM-UHFFFAOYSA-N
XLogP4.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2648949
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 29316954
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2648946
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2438363
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 18228064
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078359
N-(ethylcarbamoyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2113627

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (CID 55468496) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The InChIKey is MZPGRPHIMVDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-13(2)20(14-3-7-16(23)8-4-14)25-19(28)12-30-21-24-18(26-27-21)11-29-17-9-5-15(22)6-10-17/h3-10,13,20H,11-12H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 55468496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).