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

C22H26N6O2 — CID 11395648

IUPAC3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCC1=NN(C(=O)Nc2cccc(C)c2)C(CC)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H26N6O2/c1-5-19-25-28(22(30)24-18-12-8-10-16(4)14-18)20(6-2)26-27(19)21(29)23-17-11-7-9-15(3)13-17/h7-14H,5-6H2,1-4H3,(H,23,29)(H,24,30)
InChIKeyHNMKPNUBFKQHTA-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.13
Rot. Bonds4

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

3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide (PubChem CID 11395648) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide.

Molecular Properties

Compound Name3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
PubChem CID11395648
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCC1=NN(C(=O)Nc2cccc(C)c2)C(CC)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H26N6O2/c1-5-19-25-28(22(30)24-18-12-8-10-16(4)14-18)20(6-2)26-27(19)21(29)23-17-11-7-9-15(3)13-17/h7-14H,5-6H2,1-4H3,(H,23,29)(H,24,30)
InChIKeyHNMKPNUBFKQHTA-UHFFFAOYSA-N
XLogP5.13
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 72074
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3,6-dimethyl-N1,N4-dim-tolyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 10022543
1-Phenylethanone N-phenylsemicarbazone
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2-methyl-1-phenyl-1-propanone N-phenylsemicarbazone
CID 5411019
3,6-dipropyl-N1,N4-dim-tolyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11305087
1-phenyl-1-propanone N-phenylsemicarbazone
CID 6944388
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
3-methyl-1-cyclohexanone N-phenylsemicarbazone
CID 5337517
N1,N4-diphenyl-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11292679

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The IUPAC name of 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide (CID 11395648) is 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide.
What is the SMILES notation for 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The canonical SMILES for 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide is CCC1=NN(C(=O)Nc2cccc(C)c2)C(CC)=NN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
The InChIKey is HNMKPNUBFKQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-5-19-25-28(22(30)24-18-12-8-10-16(4)14-18)20(6-2)26-27(19)21(29)23-17-11-7-9-15(3)13-17/h7-14H,5-6H2,1-4H3,(H,23,29)(H,24,30).
What are the key properties of 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide?
3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide has a molecular weight of 406.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-1-N,4-N-bis(3-methylphenyl)-1,2,4,5-tetrazine-1,4-dicarboxamide is sourced from PubChem (CID 11395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).