2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol

C20H21FN4O — CID 31053525

IUPAC2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCC(n2cc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H21FN4O/c21-17-7-5-15(6-8-17)19-14-25(23-22-19)18-9-11-24(12-10-18)13-16-3-1-2-4-20(16)26/h1-8,14,18,26H,9-13H2
InChIKeyAGVVWHTVGCKZCS-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.63
Rot. Bonds4

About 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol

2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol (PubChem CID 31053525) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol
PubChem CID31053525
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCC(n2cc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H21FN4O/c21-17-7-5-15(6-8-17)19-14-25(23-22-19)18-9-11-24(12-10-18)13-16-3-1-2-4-20(16)26/h1-8,14,18,26H,9-13H2
InChIKeyAGVVWHTVGCKZCS-UHFFFAOYSA-N
XLogP3.63
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol (CID 31053525) is 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCC(n2cc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is AGVVWHTVGCKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-7-5-15(6-8-17)19-14-25(23-22-19)18-9-11-24(12-10-18)13-16-3-1-2-4-20(16)26/h1-8,14,18,26H,9-13H2.
What are the key properties of 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol?
2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 352.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 31053525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).