methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate

C10H8FN3O3 — CID 4912829

IUPACmethyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C10H8FN3O3/c1-17-10(16)8-9(15)14(13-12-8)7-4-2-6(11)3-5-7/h2-5,13H,1H3
InChIKeyZALVCANEJHNMTQ-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.49
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate

methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 4912829) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID4912829
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Namemethyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C10H8FN3O3/c1-17-10(16)8-9(15)14(13-12-8)7-4-2-6(11)3-5-7/h2-5,13H,1H3
InChIKeyZALVCANEJHNMTQ-UHFFFAOYSA-N
XLogP0.49
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate (CID 4912829) is methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is ZALVCANEJHNMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-17-10(16)8-9(15)14(13-12-8)7-4-2-6(11)3-5-7/h2-5,13H,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate?
methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 237.19 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 4912829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).