6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole

C21H18N4O5 — CID 162717000

IUPAC6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
SMILESCOc1cc(-n2nnc3ccc(-c4ccc([N+](=O)[O-])cc4)cc32)cc(OC)c1OC
InChIInChI=1S/C21H18N4O5/c1-28-19-11-16(12-20(29-2)21(19)30-3)24-18-10-14(6-9-17(18)22-23-24)13-4-7-15(8-5-13)25(26)27/h4-12H,1-3H3
InChIKeyFIXLZHNPNLYFGZ-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.02
Rot. Bonds6

About 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole

6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole (PubChem CID 162717000) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole.

Molecular Properties

Compound Name6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
PubChem CID162717000
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
SMILESCOc1cc(-n2nnc3ccc(-c4ccc([N+](=O)[O-])cc4)cc32)cc(OC)c1OC
InChIInChI=1S/C21H18N4O5/c1-28-19-11-16(12-20(29-2)21(19)30-3)24-18-10-14(6-9-17(18)22-23-24)13-4-7-15(8-5-13)25(26)27/h4-12H,1-3H3
InChIKeyFIXLZHNPNLYFGZ-UHFFFAOYSA-N
XLogP4.02
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 162717005
1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 11163755
5-nitro-1-(3,4,5-trimethoxyphenyl)indole
CID 139938209
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole
CID 90683163
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 54589645
1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
CID 59430032
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
CID 155809315
4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67243271
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole?
The IUPAC name of 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole (CID 162717000) is 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole.
What is the SMILES notation for 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole?
The canonical SMILES for 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole is COc1cc(-n2nnc3ccc(-c4ccc([N+](=O)[O-])cc4)cc32)cc(OC)c1OC.
What is the InChIKey of 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole?
The InChIKey is FIXLZHNPNLYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-28-19-11-16(12-20(29-2)21(19)30-3)24-18-10-14(6-9-17(18)22-23-24)13-4-7-15(8-5-13)25(26)27/h4-12H,1-3H3.
What are the key properties of 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole?
6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole has a molecular weight of 406.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole is sourced from PubChem (CID 162717000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).