5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate

C18H14FN3O4 — CID 102464992

IUPAC5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14FN3O4/c1-25-17(23)15-20-16(18(24)26-11-12-5-3-2-4-6-12)22(21-15)14-9-7-13(19)8-10-14/h2-10H,11H2,1H3
InChIKeyNMBVTWNQJLSQHR-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.55
Rot. Bonds5

About 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate

5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate (PubChem CID 102464992) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate
PubChem CID102464992
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC Name5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14FN3O4/c1-25-17(23)15-20-16(18(24)26-11-12-5-3-2-4-6-12)22(21-15)14-9-7-13(19)8-10-14/h2-10H,11H2,1H3
InChIKeyNMBVTWNQJLSQHR-UHFFFAOYSA-N
XLogP2.55
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate (CID 102464992) is 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate is COC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate?
The InChIKey is NMBVTWNQJLSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/c1-25-17(23)15-20-16(18(24)26-11-12-5-3-2-4-6-12)22(21-15)14-9-7-13(19)8-10-14/h2-10H,11H2,1H3.
What are the key properties of 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate?
5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate has a molecular weight of 355.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-1,2,4-triazole-3,5-dicarboxylate is sourced from PubChem (CID 102464992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).