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

C19H17FN4O3S — CID 7398856

IUPACmethyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-27-18(26)13-8-6-12(7-9-13)10-21-16(25)11-28-19-22-17(23-24-19)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyWQYSTDLCDJUVPK-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.81
Rot. Bonds7

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

methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate (PubChem CID 7398856) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
PubChem CID7398856
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-27-18(26)13-8-6-12(7-9-13)10-21-16(25)11-28-19-22-17(23-24-19)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyWQYSTDLCDJUVPK-UHFFFAOYSA-N
XLogP2.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
methyl 3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7770897
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147
4-fluoro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 41237182
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237090
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7398606
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate (CID 7398856) is methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1.
What is the InChIKey of methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The InChIKey is WQYSTDLCDJUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-27-18(26)13-8-6-12(7-9-13)10-21-16(25)11-28-19-22-17(23-24-19)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate has a molecular weight of 400.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 7398856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).