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

C18H16ClFN4O2S — CID 55328248

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16ClFN4O2S/c1-11(17(25)21-15-5-3-2-4-14(15)20)27-18-22-16(23-24-18)10-26-13-8-6-12(19)7-9-13/h2-9,11H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVHBOFCWMXHUCGZ-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.30
Rot. Bonds7

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

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 55328248) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID55328248
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16ClFN4O2S/c1-11(17(25)21-15-5-3-2-4-14(15)20)27-18-22-16(23-24-18)10-26-13-8-6-12(19)7-9-13/h2-9,11H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVHBOFCWMXHUCGZ-UHFFFAOYSA-N
XLogP4.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55420526
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55420474
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 30970931
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121929
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17451781
N-(2-chloro-3-pyridinyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422491
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2S)-2-(2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 2498847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (CID 55328248) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is CC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is VHBOFCWMXHUCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c1-11(17(25)21-15-5-3-2-4-14(15)20)27-18-22-16(23-24-18)10-26-13-8-6-12(19)7-9-13/h2-9,11H,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 406.87 g/mol, XLogP of 4.30, 7 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-(2-fluorophenyl)propanamide is sourced from PubChem (CID 55328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).