4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C9H7N5O3 — CID 135400475

IUPAC4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ncn[nH]2)c1
InChIInChI=1S/C9H7N5O3/c15-8-2-1-7(14(16)17)3-6(8)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+
InChIKeyQRDYNUKLHKSHGV-ONNFQVAWSA-N
MW233.19 g/mol
LogP1.17
Rot. Bonds3

About 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135400475) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135400475
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ncn[nH]2)c1
InChIInChI=1S/C9H7N5O3/c15-8-2-1-7(14(16)17)3-6(8)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+
InChIKeyQRDYNUKLHKSHGV-ONNFQVAWSA-N
XLogP1.17
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135400475) is 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ncn[nH]2)c1.
What is the InChIKey of 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is QRDYNUKLHKSHGV-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-8-2-1-7(14(16)17)3-6(8)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+.
What are the key properties of 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 233.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135400475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).