methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H17FN6O4S — CID 53128117

IUPACmethyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2nc(-c3ccc(F)cc3)no2)n1C
InChIInChI=1S/C21H17FN6O4S/c1-28-18(19-24-17(27-32-19)12-7-9-13(22)10-8-12)25-26-21(28)33-11-16(29)23-15-6-4-3-5-14(15)20(30)31-2/h3-10H,11H2,1-2H3,(H,23,29)
InChIKeySYTRIZOVHKFJAS-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53128117) has the molecular formula C21H17FN6O4S and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID53128117
Molecular FormulaC21H17FN6O4S
Molecular Weight468.47 g/mol
Exact Mass468.10
IUPAC Namemethyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2nc(-c3ccc(F)cc3)no2)n1C
InChIInChI=1S/C21H17FN6O4S/c1-28-18(19-24-17(27-32-19)12-7-9-13(22)10-8-12)25-26-21(28)33-11-16(29)23-15-6-4-3-5-14(15)20(30)31-2/h3-10H,11H2,1-2H3,(H,23,29)
InChIKeySYTRIZOVHKFJAS-UHFFFAOYSA-N
XLogP3.19
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128129
N-(4-fluorophenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128299
2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 53128146
2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53128236
N-(2,4-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128128
N-(2,5-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128148
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7815738
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128222
N-(2-chloro-4-methylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128197
N-(4-ethylphenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128256
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 53128117) is methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2nc(-c3ccc(F)cc3)no2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SYTRIZOVHKFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4S/c1-28-18(19-24-17(27-32-19)12-7-9-13(22)10-8-12)25-26-21(28)33-11-16(29)23-15-6-4-3-5-14(15)20(30)31-2/h3-10H,11H2,1-2H3,(H,23,29).
What are the key properties of methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 468.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53128117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).