1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone

C16H14N4O — CID 5248167

IUPAC1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone
SMILESCC(=O)N1NC(c2ccccc2)=NN=C1c1ccccc1
InChIInChI=1S/C16H14N4O/c1-12(21)20-16(14-10-6-3-7-11-14)18-17-15(19-20)13-8-4-2-5-9-13/h2-11H,1H3,(H,17,19)
InChIKeyIWGHDZZOQHYEID-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.16
Rot. Bonds2

About 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone

1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone (PubChem CID 5248167) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone
PubChem CID5248167
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone
SMILESCC(=O)N1NC(c2ccccc2)=NN=C1c1ccccc1
InChIInChI=1S/C16H14N4O/c1-12(21)20-16(14-10-6-3-7-11-14)18-17-15(19-20)13-8-4-2-5-9-13/h2-11H,1H3,(H,17,19)
InChIKeyIWGHDZZOQHYEID-UHFFFAOYSA-N
XLogP2.16
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone?
The IUPAC name of 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone (CID 5248167) is 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone.
What is the SMILES notation for 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone?
The canonical SMILES for 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone is CC(=O)N1NC(c2ccccc2)=NN=C1c1ccccc1.
What is the InChIKey of 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone?
The InChIKey is IWGHDZZOQHYEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-12(21)20-16(14-10-6-3-7-11-14)18-17-15(19-20)13-8-4-2-5-9-13/h2-11H,1H3,(H,17,19).
What are the key properties of 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone?
1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diphenyl-1H-1,2,4,5-tetrazin-2-yl)ethanone is sourced from PubChem (CID 5248167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).