4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol

C18H19N5O — CID 12877043

IUPAC4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ccc(-n4cncn4)cc3)CC2)cc1
InChIInChI=1S/C18H19N5O/c24-18-7-5-16(6-8-18)22-11-9-21(10-12-22)15-1-3-17(4-2-15)23-14-19-13-20-23/h1-8,13-14,24H,9-12H2
InChIKeyXVZBMTNQVOPORJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.30
Rot. Bonds3

About 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol

4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol (PubChem CID 12877043) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol
PubChem CID12877043
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ccc(-n4cncn4)cc3)CC2)cc1
InChIInChI=1S/C18H19N5O/c24-18-7-5-16(6-8-18)22-11-9-21(10-12-22)15-1-3-17(4-2-15)23-14-19-13-20-23/h1-8,13-14,24H,9-12H2
InChIKeyXVZBMTNQVOPORJ-UHFFFAOYSA-N
XLogP2.30
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(1,2,4-Triazol-1-yl)phenol
CID 110064
2-[4-(1-Phenyltetrazol-5-yl)piperazin-1-yl]phenol
CID 2419802
4-(4H-1,2,4-Triazol-4-yl)phenol
CID 25239502
4-[4-(1-Phenyltetrazol-5-yl)piperazin-1-yl]phenol
CID 2480492
4-[2-Phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol
CID 75377685
4-(3-amino-1H-1,2,4-triazol-1-yl)phenol
CID 75453064
4-(5-Methyl-1h-1,2,4-triazol-1-yl)phenol
CID 13019894
4-[(2-Methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol
CID 75494882
1-(4-Fluorophenyl)-4-[3-[4-(1,2,4-triazol-1-yl)phenoxy]propyl]piperazine
CID 13062015
2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenol
CID 58415098
2-Fluoro-4-(4H-1,2,4-triazol-4-yl)phenol
CID 64781869
3-Fluoro-4-(1,2,4-triazol-1-yl)phenol
CID 84656750

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol (CID 12877043) is 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3ccc(-n4cncn4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol?
The InChIKey is XVZBMTNQVOPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18-7-5-16(6-8-18)22-11-9-21(10-12-22)15-1-3-17(4-2-15)23-14-19-13-20-23/h1-8,13-14,24H,9-12H2.
What are the key properties of 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol?
4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol has a molecular weight of 321.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]phenol is sourced from PubChem (CID 12877043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).