5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole

C20H22N4O2 — CID 59430215

IUPAC5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
SMILESCCc1cc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc(CC)c1CC
InChIInChI=1S/C20H22N4O2/c1-4-14-11-18(12-15(5-2)19(14)6-3)23-20(13-21-22-23)16-7-9-17(10-8-16)24(25)26/h7-13H,4-6H2,1-3H3
InChIKeyGLXPZARVBOWKKU-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.53
Rot. Bonds6

About 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole

5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole (PubChem CID 59430215) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
PubChem CID59430215
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
SMILESCCc1cc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc(CC)c1CC
InChIInChI=1S/C20H22N4O2/c1-4-14-11-18(12-15(5-2)19(14)6-3)23-20(13-21-22-23)16-7-9-17(10-8-16)24(25)26/h7-13H,4-6H2,1-3H3
InChIKeyGLXPZARVBOWKKU-UHFFFAOYSA-N
XLogP4.53
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.53
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

N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline
CID 71218565
4-[3-(3-nitrophenyl)triazol-4-yl]aniline
CID 21236444
1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
CID 59430032
4-nitro-2-(5-phenyltriazol-1-yl)phenol
CID 10356396
5-but-3-ynyl-1-(4-nitrophenyl)triazole
CID 134867120
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
3,4-diethyl-6-nitroisoquinoline
CID 71723952
5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
CID 71654486
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole?
The IUPAC name of 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole (CID 59430215) is 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole.
What is the SMILES notation for 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole?
The canonical SMILES for 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole is CCc1cc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc(CC)c1CC.
What is the InChIKey of 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole?
The InChIKey is GLXPZARVBOWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-4-14-11-18(12-15(5-2)19(14)6-3)23-20(13-21-22-23)16-7-9-17(10-8-16)24(25)26/h7-13H,4-6H2,1-3H3.
What are the key properties of 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole?
5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole has a molecular weight of 350.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole is sourced from PubChem (CID 59430215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).