methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H17FN4O3S — CID 2159373

IUPACmethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C19H17FN4O3S/c1-27-17(25)12-28-19-23-22-16(24(19)13-7-3-2-4-8-13)11-21-18(26)14-9-5-6-10-15(14)20/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyHIQSXOZHEFFYLU-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.60
Rot. Bonds7

About methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159373) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159373
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Namemethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C19H17FN4O3S/c1-27-17(25)12-28-19-23-22-16(24(19)13-7-3-2-4-8-13)11-21-18(26)14-9-5-6-10-15(14)20/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyHIQSXOZHEFFYLU-UHFFFAOYSA-N
XLogP2.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159373) is methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HIQSXOZHEFFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-27-17(25)12-28-19-23-22-16(24(19)13-7-3-2-4-8-13)11-21-18(26)14-9-5-6-10-15(14)20/h2-10H,11-12H2,1H3,(H,21,26).
What are the key properties of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 400.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).