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

C24H20ClFN4O2S — CID 1153803

IUPAC2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN4O2S/c25-18-6-12-21(13-7-18)32-15-22-28-29-24(30(22)14-17-4-2-1-3-5-17)33-16-23(31)27-20-10-8-19(26)9-11-20/h1-13H,14-16H2,(H,27,31)
InChIKeyMTTDUVNDTWRJCR-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.43
Rot. Bonds9

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

2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 1153803) has the molecular formula C24H20ClFN4O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID1153803
Molecular FormulaC24H20ClFN4O2S
Molecular Weight482.97 g/mol
Exact Mass482.10
IUPAC Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN4O2S/c25-18-6-12-21(13-7-18)32-15-22-28-29-24(30(22)14-17-4-2-1-3-5-17)33-16-23(31)27-20-10-8-19(26)9-11-20/h1-13H,14-16H2,(H,27,31)
InChIKeyMTTDUVNDTWRJCR-UHFFFAOYSA-N
XLogP5.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 665136
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2214031
2-({5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)-N-(3-fluorophenyl)acetamide
CID 2221437
2-{[4-ethyl-5-({[(4-isopropylphenoxy)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3925194
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
N-(4-chlorophenyl)-2-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 648043
4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 650760
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261
4-(4-Ethyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-3-oxo-butyramide
CID 655516
2-[5-(2-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 656028

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 1153803) is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is MTTDUVNDTWRJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S/c25-18-6-12-21(13-7-18)32-15-22-28-29-24(30(22)14-17-4-2-1-3-5-17)33-16-23(31)27-20-10-8-19(26)9-11-20/h1-13H,14-16H2,(H,27,31).
What are the key properties of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 482.97 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1153803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).