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

C19H17FN4O3S — CID 1263427

IUPACmethyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1
InChIInChI=1S/C19H17FN4O3S/c1-24-17(14-5-3-4-6-15(14)20)22-23-19(24)28-11-16(25)21-13-9-7-12(8-10-13)18(26)27-2/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyOIWXUGVTCUXGNL-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.14
Rot. Bonds6

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

methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1263427) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1263427
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1
InChIInChI=1S/C19H17FN4O3S/c1-24-17(14-5-3-4-6-15(14)20)22-23-19(24)28-11-16(25)21-13-9-7-12(8-10-13)18(26)27-2/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyOIWXUGVTCUXGNL-UHFFFAOYSA-N
XLogP3.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1263427) is methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1.
What is the InChIKey of methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is OIWXUGVTCUXGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-24-17(14-5-3-4-6-15(14)20)22-23-19(24)28-11-16(25)21-13-9-7-12(8-10-13)18(26)27-2/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 400.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1263427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).