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

C20H19FN4O3S — CID 2159371

IUPACmethyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C20H19FN4O3S/c1-28-18(26)13-29-20-24-23-17(25(20)12-14-7-3-2-4-8-14)11-22-19(27)15-9-5-6-10-16(15)21/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyAFQGRIRGKZEQKA-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.66
Rot. Bonds8

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

methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159371) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159371
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C20H19FN4O3S/c1-28-18(26)13-29-20-24-23-17(25(20)12-14-7-3-2-4-8-14)11-22-19(27)15-9-5-6-10-16(15)21/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyAFQGRIRGKZEQKA-UHFFFAOYSA-N
XLogP2.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159371) is methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AFQGRIRGKZEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-28-18(26)13-29-20-24-23-17(25(20)12-14-7-3-2-4-8-14)11-22-19(27)15-9-5-6-10-16(15)21/h2-10H,11-13H2,1H3,(H,22,27).
What are the key properties of methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 414.46 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-benzyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).