1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one

C28H23N5O3 — CID 163286136

IUPAC1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1C(c2ccccc2)=NN(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C28H23N5O3/c1-21(22-17-19-26(20-18-22)33(35)36)31-27(23-11-5-2-6-12-23)29-30(24-13-7-3-8-14-24)28(34)32(31)25-15-9-4-10-16-25/h2-21H,1H3
InChIKeyBYPAPMBPBVILLK-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.38
Rot. Bonds6

About 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one

1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one (PubChem CID 163286136) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one
PubChem CID163286136
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1C(c2ccccc2)=NN(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C28H23N5O3/c1-21(22-17-19-26(20-18-22)33(35)36)31-27(23-11-5-2-6-12-23)29-30(24-13-7-3-8-14-24)28(34)32(31)25-15-9-4-10-16-25/h2-21H,1H3
InChIKeyBYPAPMBPBVILLK-UHFFFAOYSA-N
XLogP6.38
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
4-(4-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1482016
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
4-(3-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3472199
2-[4-[2-Acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
CID 71496074
6-(4-Nitrophenyl)-2,4-diphenylverdazyl
CID 3082339
2-(4-methylphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376159
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-one
CID 16097269
(8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868163
(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868169
ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
CID 101493952
4,4'-(Methylenedi-4,1-phenylene)bis(2,4-dihydro-2,5-diphenyl-3h-1,2,4-triazol-3-one)
CID 129839257

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one?
The IUPAC name of 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one (CID 163286136) is 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one.
What is the SMILES notation for 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one?
The canonical SMILES for 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one is CC(c1ccc([N+](=O)[O-])cc1)N1C(c2ccccc2)=NN(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one?
The InChIKey is BYPAPMBPBVILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c1-21(22-17-19-26(20-18-22)33(35)36)31-27(23-11-5-2-6-12-23)29-30(24-13-7-3-8-14-24)28(34)32(31)25-15-9-4-10-16-25/h2-21H,1H3.
What are the key properties of 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one?
1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one has a molecular weight of 477.52 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one is sourced from PubChem (CID 163286136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).