3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide

C20H22N6O2 — CID 10022543

IUPAC3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCC1=NN(C(=O)Nc2cccc(C)c2)C(C)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-7-5-9-17(11-13)21-19(27)25-15(3)24-26(16(4)23-25)20(28)22-18-10-6-8-14(2)12-18/h5-12H,1-4H3,(H,21,27)(H,22,28)
InChIKeyNHSRXOMNAAGLSG-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.35
Rot. Bonds2

About 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide

3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide (PubChem CID 10022543) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide.

Molecular Properties

Compound Name3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
PubChem CID10022543
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCC1=NN(C(=O)Nc2cccc(C)c2)C(C)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-7-5-9-17(11-13)21-19(27)25-15(3)24-26(16(4)23-25)20(28)22-18-10-6-8-14(2)12-18/h5-12H,1-4H3,(H,21,27)(H,22,28)
InChIKeyNHSRXOMNAAGLSG-UHFFFAOYSA-N
XLogP4.35
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The IUPAC name of 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide (CID 10022543) is 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide.
What is the SMILES notation for 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The canonical SMILES for 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide is CC1=NN(C(=O)Nc2cccc(C)c2)C(C)=NN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The InChIKey is NHSRXOMNAAGLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-7-5-9-17(11-13)21-19(27)25-15(3)24-26(16(4)23-25)20(28)22-18-10-6-8-14(2)12-18/h5-12H,1-4H3,(H,21,27)(H,22,28).
What are the key properties of 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide has a molecular weight of 378.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide is sourced from PubChem (CID 10022543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).