methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C15H15FN4O3 — CID 15092842

IUPACmethyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C15H15FN4O3/c1-19-14(15(21)22-2)18-20(11-7-5-10(16)6-8-11)13(17-19)12-4-3-9-23-12/h3-9,13,17H,1-2H3
InChIKeyHWTRCAJRJXMPHJ-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.86
Rot. Bonds3

About methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 15092842) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID15092842
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Namemethyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C15H15FN4O3/c1-19-14(15(21)22-2)18-20(11-7-5-10(16)6-8-11)13(17-19)12-4-3-9-23-12/h3-9,13,17H,1-2H3
InChIKeyHWTRCAJRJXMPHJ-UHFFFAOYSA-N
XLogP1.86
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 15092842) is methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc(F)cc2)C(c2ccco2)NN1C.
What is the InChIKey of methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is HWTRCAJRJXMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-19-14(15(21)22-2)18-20(11-7-5-10(16)6-8-11)13(17-19)12-4-3-9-23-12/h3-9,13,17H,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 318.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 15092842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).