1-benzyl-4-[(4-nitrophenoxy)methyl]triazole

C16H14N4O3 — CID 56664989

IUPAC1-benzyl-4-[(4-nitrophenoxy)methyl]triazole
SMILESO=[N+]([O-])c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c21-20(22)15-6-8-16(9-7-15)23-12-14-11-19(18-17-14)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyDUEUEXLOCDPVAP-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.81
Rot. Bonds6

About 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole

1-benzyl-4-[(4-nitrophenoxy)methyl]triazole (PubChem CID 56664989) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(4-nitrophenoxy)methyl]triazole
PubChem CID56664989
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-benzyl-4-[(4-nitrophenoxy)methyl]triazole
SMILESO=[N+]([O-])c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c21-20(22)15-6-8-16(9-7-15)23-12-14-11-19(18-17-14)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyDUEUEXLOCDPVAP-UHFFFAOYSA-N
XLogP2.81
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole?
The IUPAC name of 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole (CID 56664989) is 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole?
The canonical SMILES for 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole is O=[N+]([O-])c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole?
The InChIKey is DUEUEXLOCDPVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-20(22)15-6-8-16(9-7-15)23-12-14-11-19(18-17-14)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2.
What are the key properties of 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole?
1-benzyl-4-[(4-nitrophenoxy)methyl]triazole has a molecular weight of 310.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-nitrophenoxy)methyl]triazole is sourced from PubChem (CID 56664989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).