1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine

C23H28FN5O — CID 44538659

IUPAC1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine
SMILESFc1cccc(N2CCN(CCCCOc3ccc(Cn4cncn4)cc3)CC2)c1
InChIInChI=1S/C23H28FN5O/c24-21-4-3-5-22(16-21)28-13-11-27(12-14-28)10-1-2-15-30-23-8-6-20(7-9-23)17-29-19-25-18-26-29/h3-9,16,18-19H,1-2,10-15,17H2
InChIKeyIHUNNMOUEFFLJN-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.45
Rot. Bonds9

About 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine

1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine (PubChem CID 44538659) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine
PubChem CID44538659
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine
SMILESFc1cccc(N2CCN(CCCCOc3ccc(Cn4cncn4)cc3)CC2)c1
InChIInChI=1S/C23H28FN5O/c24-21-4-3-5-22(16-21)28-13-11-27(12-14-28)10-1-2-15-30-23-8-6-20(7-9-23)17-29-19-25-18-26-29/h3-9,16,18-19H,1-2,10-15,17H2
InChIKeyIHUNNMOUEFFLJN-UHFFFAOYSA-N
XLogP3.45
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine?
The IUPAC name of 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine (CID 44538659) is 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine?
The canonical SMILES for 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine is Fc1cccc(N2CCN(CCCCOc3ccc(Cn4cncn4)cc3)CC2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine?
The InChIKey is IHUNNMOUEFFLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c24-21-4-3-5-22(16-21)28-13-11-27(12-14-28)10-1-2-15-30-23-8-6-20(7-9-23)17-29-19-25-18-26-29/h3-9,16,18-19H,1-2,10-15,17H2.
What are the key properties of 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine?
1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine has a molecular weight of 409.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine is sourced from PubChem (CID 44538659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).