methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate

C16H12FN3O2 — CID 56681971

IUPACmethyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h2-10H,1H3
InChIKeyLMRQIPGORJKLMK-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.86
Rot. Bonds3

About methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate

methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 56681971) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID56681971
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Namemethyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h2-10H,1H3
InChIKeyLMRQIPGORJKLMK-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate (CID 56681971) is methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is LMRQIPGORJKLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-22-16(21)14-18-15(11-5-3-2-4-6-11)20(19-14)13-9-7-12(17)8-10-13/h2-10H,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate?
methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 297.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56681971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).