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

C16H15N5O2S — CID 15092828

IUPACmethyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C#N)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C16H15N5O2S/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
InChIKeyZUWLGNRCEGJALB-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.06
Rot. Bonds3

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

methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 15092828) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID15092828
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Namemethyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C#N)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C16H15N5O2S/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
InChIKeyZUWLGNRCEGJALB-UHFFFAOYSA-N
XLogP2.06
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-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)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 15092828) is methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc(C#N)cc2)C(c2cccs2)NN1C.
What is the InChIKey of methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is ZUWLGNRCEGJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/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)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.06, 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)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 15092828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).