3-phenyl-1,4-dihydro-1,2,4,5-tetrazine

C8H8N4 — CID 71416033

IUPAC3-phenyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC1=NNC(c2ccccc2)=NN1
InChIInChI=1S/C8H8N4/c1-2-4-7(5-3-1)8-11-9-6-10-12-8/h1-6H,(H,9,10)(H,11,12)
InChIKeyQMOBTWKKNMWQIX-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.48
Rot. Bonds1

About 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine

3-phenyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 71416033) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-phenyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID71416033
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name3-phenyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC1=NNC(c2ccccc2)=NN1
InChIInChI=1S/C8H8N4/c1-2-4-7(5-3-1)8-11-9-6-10-12-8/h1-6H,(H,9,10)(H,11,12)
InChIKeyQMOBTWKKNMWQIX-UHFFFAOYSA-N
XLogP0.48
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine (CID 71416033) is 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine is C1=NNC(c2ccccc2)=NN1.
What is the InChIKey of 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is QMOBTWKKNMWQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c1-2-4-7(5-3-1)8-11-9-6-10-12-8/h1-6H,(H,9,10)(H,11,12).
What are the key properties of 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
3-phenyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 160.18 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 71416033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).