5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole

C18H18N4O6 — CID 44585276

IUPAC5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6/c1-25-15-6-5-11(7-13(15)22(23)24)14-10-19-20-21(14)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3
InChIKeyXKHXYSPDBFGYCH-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.88
Rot. Bonds7

About 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole

5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 44585276) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
PubChem CID44585276
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6/c1-25-15-6-5-11(7-13(15)22(23)24)14-10-19-20-21(14)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3
InChIKeyXKHXYSPDBFGYCH-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

2-Methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenol
CID 25067808
5-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585270
1-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585261
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]aniline
CID 11810398
1-(3,4,5-Trimethoxyphenyl)-5-(3-amino-4-methoxyphenyl)-1,2,3-triazole
CID 25014635
2-Methoxy-5-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]aniline
CID 44585269
1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 73334561
5-Methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenol
CID 136126530
2-Methoxy-5-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenol
CID 44585268
5-(3-Bromo-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 44585271
2-Methoxy-5-[[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]methyl]aniline
CID 46937318
2-Methoxy-5-[3-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]aniline
CID 46937319

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole (CID 44585276) is 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is XKHXYSPDBFGYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-25-15-6-5-11(7-13(15)22(23)24)14-10-19-20-21(14)12-8-16(26-2)18(28-4)17(9-12)27-3/h5-10H,1-4H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole?
5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)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 5-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 44585276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).