4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol

C9H7N5O3 — CID 775398

IUPAC4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nn2cnnc2)c1
InChIInChI=1S/C9H7N5O3/c15-9-2-1-8(14(16)17)3-7(9)4-12-13-5-10-11-6-13/h1-6,15H
InChIKeyXLWQINDECVZCLQ-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.77
Rot. Bonds3

About 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol

4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol (PubChem CID 775398) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol
PubChem CID775398
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nn2cnnc2)c1
InChIInChI=1S/C9H7N5O3/c15-9-2-1-8(14(16)17)3-7(9)4-12-13-5-10-11-6-13/h1-6,15H
InChIKeyXLWQINDECVZCLQ-UHFFFAOYSA-N
XLogP0.77
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol (CID 775398) is 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol is O=[N+]([O-])c1ccc(O)c(C=Nn2cnnc2)c1.
What is the InChIKey of 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol?
The InChIKey is XLWQINDECVZCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-9-2-1-8(14(16)17)3-7(9)4-12-13-5-10-11-6-13/h1-6,15H.
What are the key properties of 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol?
4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol has a molecular weight of 233.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol is sourced from PubChem (CID 775398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).