2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

C9H7N5O3 — CID 4077717

IUPAC2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESO=[N+]([O-])c1cccc(C=Nc2ncn[nH]2)c1O
InChIInChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)
InChIKeyKHRPXHHAQYRBEP-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.17
Rot. Bonds3

About 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (PubChem CID 4077717) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
PubChem CID4077717
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESO=[N+]([O-])c1cccc(C=Nc2ncn[nH]2)c1O
InChIInChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)
InChIKeyKHRPXHHAQYRBEP-UHFFFAOYSA-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 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The IUPAC name of 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (CID 4077717) is 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.
What is the SMILES notation for 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The canonical SMILES for 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is O=[N+]([O-])c1cccc(C=Nc2ncn[nH]2)c1O.
What is the InChIKey of 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The InChIKey is KHRPXHHAQYRBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13).
What are the key properties of 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
2-nitro-6-(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 2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is sourced from PubChem (CID 4077717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).