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

C14H10BrN5O — CID 2840108

IUPAC4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2n[nH]c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C14H10BrN5O/c15-10-3-1-9(2-4-10)13-16-14(20-18-13)19-17-11-5-7-12(21)8-6-11/h1-8,21H,(H,16,18,20)/b19-17+
InChIKeySNQXAJCVPFECRN-HTXNQAPBSA-N
MW344.17 g/mol
LogP4.36
Rot. Bonds3

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

4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol (PubChem CID 2840108) has the molecular formula C14H10BrN5O and a molecular weight of 344.17 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
PubChem CID2840108
Molecular FormulaC14H10BrN5O
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC Name4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2n[nH]c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C14H10BrN5O/c15-10-3-1-9(2-4-10)13-16-14(20-18-13)19-17-11-5-7-12(21)8-6-11/h1-8,21H,(H,16,18,20)/b19-17+
InChIKeySNQXAJCVPFECRN-HTXNQAPBSA-N
XLogP4.36
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Methoxy-phenyl)-1H-[1,2,4]triazol-3-ylazo]-phenol
CID 2839885
4-{[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]diazenyl}phenol
CID 2850610
4-(5-Phenyl-4H-[1,2,4]triazol-3-ylazo)-phenol
CID 3115093
4-{[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]diazenyl}phenol
CID 3115142
4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol
CID 75432411
2-{3-[2-(4-Bromophenyl)vinyl]-1h-1,2,4-triazol-5-yl}phenol
CID 135504532
4-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 53476181
4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 121263105
4-{[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl}phenol
CID 3813652
4-amino-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 136260904
4-amino-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
CID 136260933
4-amino-2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
CID 136260934

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The IUPAC name of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol (CID 2840108) is 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The canonical SMILES for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol is Oc1ccc(/N=N/c2n[nH]c(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
The InChIKey is SNQXAJCVPFECRN-HTXNQAPBSA-N. The full InChI is InChI=1S/C14H10BrN5O/c15-10-3-1-9(2-4-10)13-16-14(20-18-13)19-17-11-5-7-12(21)8-6-11/h1-8,21H,(H,16,18,20)/b19-17+.
What are the key properties of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol?
4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol has a molecular weight of 344.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]phenol is sourced from PubChem (CID 2840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).