3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine

C21H20N4 — CID 174935585

IUPAC3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine
SMILESCc1ccc(C2(c3ccccc3)NN=C(c3ccccc3)NN2)cc1
InChIInChI=1S/C21H20N4/c1-16-12-14-19(15-13-16)21(18-10-6-3-7-11-18)24-22-20(23-25-21)17-8-4-2-5-9-17/h2-15,24-25H,1H3,(H,22,23)
InChIKeyQLUZLSVSUXCKTG-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.26
Rot. Bonds3

About 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine

3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine (PubChem CID 174935585) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine
PubChem CID174935585
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine
SMILESCc1ccc(C2(c3ccccc3)NN=C(c3ccccc3)NN2)cc1
InChIInChI=1S/C21H20N4/c1-16-12-14-19(15-13-16)21(18-10-6-3-7-11-18)24-22-20(23-25-21)17-8-4-2-5-9-17/h2-15,24-25H,1H3,(H,22,23)
InChIKeyQLUZLSVSUXCKTG-UHFFFAOYSA-N
XLogP3.26
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine (CID 174935585) is 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine is Cc1ccc(C2(c3ccccc3)NN=C(c3ccccc3)NN2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine?
The InChIKey is QLUZLSVSUXCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-16-12-14-19(15-13-16)21(18-10-6-3-7-11-18)24-22-20(23-25-21)17-8-4-2-5-9-17/h2-15,24-25H,1H3,(H,22,23).
What are the key properties of 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine?
3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine has a molecular weight of 328.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3,6-diphenyl-2,4-dihydro-1H-1,2,4,5-tetrazine is sourced from PubChem (CID 174935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).