1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole

C18H18N4O6 — CID 59430032

IUPAC1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
SMILESCOc1cc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C18H18N4O6/c1-25-15-9-13(16(26-2)18(28-4)17(15)27-3)14-10-19-20-21(14)11-5-7-12(8-6-11)22(23)24/h5-10H,1-4H3
InChIKeySSEJMFZNJOQVND-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.88
Rot. Bonds7

About 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole

1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole (PubChem CID 59430032) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
PubChem CID59430032
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
SMILESCOc1cc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C18H18N4O6/c1-25-15-9-13(16(26-2)18(28-4)17(15)27-3)14-10-19-20-21(14)11-5-7-12(8-6-11)22(23)24/h5-10H,1-4H3
InChIKeySSEJMFZNJOQVND-UHFFFAOYSA-N
XLogP2.88
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
CID 59430215
5-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole
CID 11537133
6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 162717000
[5-methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] phosphate
CID 59430049
1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
CID 25067758
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole
CID 73058001
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
5-but-3-ynyl-1-(4-nitrophenyl)triazole
CID 134867120
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole?
The IUPAC name of 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole (CID 59430032) is 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole?
The canonical SMILES for 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole is COc1cc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)c(OC)c(OC)c1OC.
What is the InChIKey of 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole?
The InChIKey is SSEJMFZNJOQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-25-15-9-13(16(26-2)18(28-4)17(15)27-3)14-10-19-20-21(14)11-5-7-12(8-6-11)22(23)24/h5-10H,1-4H3.
What are the key properties of 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole?
1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole has a molecular weight of 386.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole is sourced from PubChem (CID 59430032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).