4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol

C14H10N6O3 — CID 3813652

IUPAC4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(/N=N/c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C14H10N6O3/c21-12-7-3-10(4-8-12)16-18-14-15-13(17-19-14)9-1-5-11(6-2-9)20(22)23/h1-8,21H,(H,15,17,19)/b18-16+
InChIKeyZVORVIVLISRHLW-FBMGVBCBSA-N
MW310.27 g/mol
LogP3.50
Rot. Bonds4

About 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol

4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol (PubChem CID 3813652) has the molecular formula C14H10N6O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol.

Molecular Properties

Compound Name4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
PubChem CID3813652
Molecular FormulaC14H10N6O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(/N=N/c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C14H10N6O3/c21-12-7-3-10(4-8-12)16-18-14-15-13(17-19-14)9-1-5-11(6-2-9)20(22)23/h1-8,21H,(H,15,17,19)/b18-16+
InChIKeyZVORVIVLISRHLW-FBMGVBCBSA-N
XLogP3.50
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The IUPAC name of 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol (CID 3813652) is 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol.
What is the SMILES notation for 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The canonical SMILES for 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol is O=[N+]([O-])c1ccc(-c2nc(/N=N/c3ccc(O)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The InChIKey is ZVORVIVLISRHLW-FBMGVBCBSA-N. The full InChI is InChI=1S/C14H10N6O3/c21-12-7-3-10(4-8-12)16-18-14-15-13(17-19-14)9-1-5-11(6-2-9)20(22)23/h1-8,21H,(H,15,17,19)/b18-16+.
What are the key properties of 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol has a molecular weight of 310.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol is sourced from PubChem (CID 3813652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).