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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Related Compounds

CID 2839885
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CID 2840108
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CID 2850610
CID 2850610
CID 3115093
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CID 3115142
CID 3115142
CID 137229837
CID 137229837
CID 155525297
CID 155525297
CID 136494179
CID 136494179
CID 71593207
CID 71593207
CID 53476181
CID 53476181
CID 59272740
CID 59272740
CID 121263105
CID 121263105

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).