3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile

C15H9N5O3 — CID 133459509

IUPAC3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(-n3ccnn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9N5O3/c16-10-11-4-5-15(14(8-11)20(21)22)23-13-3-1-2-12(9-13)19-7-6-17-18-19/h1-9H
InChIKeyVHNCTDYJXJQXDP-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.84
Rot. Bonds4

About 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile

3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile (PubChem CID 133459509) has the molecular formula C15H9N5O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
PubChem CID133459509
Molecular FormulaC15H9N5O3
Molecular Weight307.27 g/mol
Exact Mass307.07
IUPAC Name3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(-n3ccnn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9N5O3/c16-10-11-4-5-15(14(8-11)20(21)22)23-13-3-1-2-12(9-13)19-7-6-17-18-19/h1-9H
InChIKeyVHNCTDYJXJQXDP-UHFFFAOYSA-N
XLogP2.84
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
3-(2-nitrophenoxy)benzonitrile
CID 9194888
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile?
The IUPAC name of 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile (CID 133459509) is 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile.
What is the SMILES notation for 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile?
The canonical SMILES for 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile is N#Cc1ccc(Oc2cccc(-n3ccnn3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile?
The InChIKey is VHNCTDYJXJQXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O3/c16-10-11-4-5-15(14(8-11)20(21)22)23-13-3-1-2-12(9-13)19-7-6-17-18-19/h1-9H.
What are the key properties of 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile?
3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile has a molecular weight of 307.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile is sourced from PubChem (CID 133459509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).