1-(4-nitrophenyl)triazole-4-carbaldehyde

C9H6N4O3 — CID 2748718

IUPAC1-(4-nitrophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C9H6N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6H
InChIKeyYGHWZZLJKCSTCA-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.99
Rot. Bonds3

About 1-(4-nitrophenyl)triazole-4-carbaldehyde

1-(4-nitrophenyl)triazole-4-carbaldehyde (PubChem CID 2748718) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1-(4-nitrophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-nitrophenyl)triazole-4-carbaldehyde
PubChem CID2748718
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Name1-(4-nitrophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C9H6N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6H
InChIKeyYGHWZZLJKCSTCA-UHFFFAOYSA-N
XLogP0.99
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-nitrophenyl)triazole-4-carbaldehyde (CID 2748718) is 1-(4-nitrophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-nitrophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-nitrophenyl)triazole-4-carbaldehyde is O=Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-(4-nitrophenyl)triazole-4-carbaldehyde?
The InChIKey is YGHWZZLJKCSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6H.
What are the key properties of 1-(4-nitrophenyl)triazole-4-carbaldehyde?
1-(4-nitrophenyl)triazole-4-carbaldehyde has a molecular weight of 218.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 2748718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).