3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine

C16H16N4 — CID 725764

IUPAC3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(CC2=NNC(Cc3ccccc3)=NN2)cc1
InChIInChI=1S/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20)
InChIKeyJOCZFBNLJSBBIL-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.29
Rot. Bonds4

About 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine

3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 725764) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID725764
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(CC2=NNC(Cc3ccccc3)=NN2)cc1
InChIInChI=1S/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20)
InChIKeyJOCZFBNLJSBBIL-UHFFFAOYSA-N
XLogP2.29
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine (CID 725764) is 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine is c1ccc(CC2=NNC(Cc3ccccc3)=NN2)cc1.
What is the InChIKey of 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is JOCZFBNLJSBBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20).
What are the key properties of 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine?
3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 264.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).