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

C19H16F2N4O3S — CID 2159378

IUPACmethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4O3S/c1-28-17(26)11-29-19-24-23-16(25(19)13-8-6-12(20)7-9-13)10-22-18(27)14-4-2-3-5-15(14)21/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyNPIMFPZFZPUHHY-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.74
Rot. Bonds7

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

methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159378) has the molecular formula C19H16F2N4O3S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159378
Molecular FormulaC19H16F2N4O3S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Namemethyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4O3S/c1-28-17(26)11-29-19-24-23-16(25(19)13-8-6-12(20)7-9-13)10-22-18(27)14-4-2-3-5-15(14)21/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyNPIMFPZFZPUHHY-UHFFFAOYSA-N
XLogP2.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159378) is methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NPIMFPZFZPUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3S/c1-28-17(26)11-29-19-24-23-16(25(19)13-8-6-12(20)7-9-13)10-22-18(27)14-4-2-3-5-15(14)21/h2-9H,10-11H2,1H3,(H,22,27).
What are the key properties of methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 418.43 g/mol, XLogP of 2.74, 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).