4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole

C22H20N4O2 — CID 11003236

IUPAC4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole
SMILESCC1N(Cc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIInChI=1S/C22H20N4O2/c1-17-24(16-18-8-4-2-5-9-18)22(19-12-14-21(15-13-19)26(27)28)23-25(17)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChIKeyXCPOUCZJGDLDQZ-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.62
Rot. Bonds5

About 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole

4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole (PubChem CID 11003236) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole
PubChem CID11003236
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole
SMILESCC1N(Cc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIInChI=1S/C22H20N4O2/c1-17-24(16-18-8-4-2-5-9-18)22(19-12-14-21(15-13-19)26(27)28)23-25(17)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChIKeyXCPOUCZJGDLDQZ-UHFFFAOYSA-N
XLogP4.62
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.62
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

5-methoxy-1,3,4-triphenyl-4,5-dihydro-1H-1,2,4-triazole
CID 2733187
4-(2,6-dimethylphenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3713714
2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
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-(2,6-difluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708438
4-(3-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3472199
5-(4-Nitrophenyl)-1-oxido-2,3-diphenyl-2,4-dihydroimidazol-1-ium
CID 44441487
4-[3-benzyl-5-(4-nitrophenyl)-1-oxido-2,4-dihydroimidazol-1-ium-2-yl]-N,N-dimethylaniline
CID 44441493
1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine
CID 748142
7-[[4-(dimethylamino)phenyl]methyl]-2-(4-nitrophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134795684

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole (CID 11003236) is 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole is CC1N(Cc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1.
What is the InChIKey of 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole?
The InChIKey is XCPOUCZJGDLDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-17-24(16-18-8-4-2-5-9-18)22(19-12-14-21(15-13-19)26(27)28)23-25(17)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3.
What are the key properties of 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole?
4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole has a molecular weight of 372.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-5-(4-nitrophenyl)-2-phenyl-3H-1,2,4-triazole is sourced from PubChem (CID 11003236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).