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

C16H15N5O3 — CID 15092850

IUPACmethyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C#N)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C16H15N5O3/c1-20-15(16(22)23-2)19-21(12-7-5-11(10-17)6-8-12)14(18-20)13-4-3-9-24-13/h3-9,14,18H,1-2H3
InChIKeyIOFIRPDBJKKNGK-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.59
Rot. Bonds3

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

methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 15092850) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID15092850
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Namemethyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C#N)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C16H15N5O3/c1-20-15(16(22)23-2)19-21(12-7-5-11(10-17)6-8-12)14(18-20)13-4-3-9-24-13/h3-9,14,18H,1-2H3
InChIKeyIOFIRPDBJKKNGK-UHFFFAOYSA-N
XLogP1.59
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 15092850) is methyl 5-(4-cyanophenyl)-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-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc(C#N)cc2)C(c2ccco2)NN1C.
What is the InChIKey of methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is IOFIRPDBJKKNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-20-15(16(22)23-2)19-21(12-7-5-11(10-17)6-8-12)14(18-20)13-4-3-9-24-13/h3-9,14,18H,1-2H3.
What are the key properties of methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 15092850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).