2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C27H30N6O2 — CID 71451636

IUPAC2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C27H30N6O2/c34-27(20-33-22-29-21-30-33,24-4-2-1-3-5-24)19-31-14-16-32(17-15-31)25-6-8-26(9-7-25)35-18-23-10-12-28-13-11-23/h1-13,21-22,34H,14-20H2
InChIKeyWWIJHYVQPUXGOA-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.96
Rot. Bonds9

About 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71451636) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71451636
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C27H30N6O2/c34-27(20-33-22-29-21-30-33,24-4-2-1-3-5-24)19-31-14-16-32(17-15-31)25-6-8-26(9-7-25)35-18-23-10-12-28-13-11-23/h1-13,21-22,34H,14-20H2
InChIKeyWWIJHYVQPUXGOA-UHFFFAOYSA-N
XLogP2.96
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71451636) is 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is WWIJHYVQPUXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c34-27(20-33-22-29-21-30-33,24-4-2-1-3-5-24)19-31-14-16-32(17-15-31)25-6-8-26(9-7-25)35-18-23-10-12-28-13-11-23/h1-13,21-22,34H,14-20H2.
What are the key properties of 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 470.58 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71451636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).