4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H20F2N4O2S — CID 45184325

IUPAC4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C20H20F2N4O2S/c1-13(23-19(27)14-3-5-15(21)6-4-14)18-24-25-20(26(18)2)29-12-11-28-17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyRROPLMXZKLHPJV-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.76
Rot. Bonds8

About 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 45184325) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID45184325
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C20H20F2N4O2S/c1-13(23-19(27)14-3-5-15(21)6-4-14)18-24-25-20(26(18)2)29-12-11-28-17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyRROPLMXZKLHPJV-UHFFFAOYSA-N
XLogP3.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 42371846
N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 45247941
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100
N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019597
4-chloro-N-[1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2981809
N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3658102

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 45184325) is 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C.
What is the InChIKey of 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RROPLMXZKLHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-13(23-19(27)14-3-5-15(21)6-4-14)18-24-25-20(26(18)2)29-12-11-28-17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 45184325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).