4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol

C14H11ClN4O — CID 127025932

IUPAC4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C14H11ClN4O/c15-10-3-1-9(2-4-10)13-17-14(19-18-13)16-11-5-7-12(20)8-6-11/h1-8,20H,(H2,16,17,18,19)
InChIKeyXTYKLXUVJRGWNB-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.57
Rot. Bonds3

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

4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol (PubChem CID 127025932) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol
PubChem CID127025932
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C14H11ClN4O/c15-10-3-1-9(2-4-10)13-17-14(19-18-13)16-11-5-7-12(20)8-6-11/h1-8,20H,(H2,16,17,18,19)
InChIKeyXTYKLXUVJRGWNB-UHFFFAOYSA-N
XLogP3.57
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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-[[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]phenol
CID 118611397
4-[[3-(4-Chlorophenyl)-1,2,4-thiadiazol-5-yl]amino]phenol
CID 118611384
4-[[5-(4-Chlorophenyl)-1,2,4-thiadiazol-3-yl]amino]phenol
CID 118611402
Phenol, 2-(5-((4-chlorophenyl)amino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068018
4-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 53476181
3-[5-(4-Chloro-3-trifluoromethyl-phenylamino)-4h[1,2,4]triazol-3-yl]-phenol
CID 59135264
4-[5-(4-trifluoromethoxy-phenyl)-4H-[1,2,4]triazol-3-ylamino]-phenol
CID 59135376
4-[5-(4-chloro-3-(trifluoromethyl)-phenyl)-4H-1,2,4-triazol-3-ylamino]phenol
CID 59135403
3-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
CID 68250167

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol (CID 127025932) is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol is Oc1ccc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The InChIKey is XTYKLXUVJRGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-10-3-1-9(2-4-10)13-17-14(19-18-13)16-11-5-7-12(20)8-6-11/h1-8,20H,(H2,16,17,18,19).
What are the key properties of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol has a molecular weight of 286.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol is sourced from PubChem (CID 127025932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).