(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

C21H22FN5O — CID 57398711

IUPAC(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN5O/c22-19-8-6-18(7-9-19)15-27-16-20(23-24-27)21(28)26-12-10-25(11-13-26)14-17-4-2-1-3-5-17/h1-9,16H,10-15H2
InChIKeyPJWPQPHIODSJFC-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.42
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 57398711) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID57398711
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN5O/c22-19-8-6-18(7-9-19)15-27-16-20(23-24-27)21(28)26-12-10-25(11-13-26)14-17-4-2-1-3-5-17/h1-9,16H,10-15H2
InChIKeyPJWPQPHIODSJFC-UHFFFAOYSA-N
XLogP2.42
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (CID 57398711) is (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is PJWPQPHIODSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-19-8-6-18(7-9-19)15-27-16-20(23-24-27)21(28)26-12-10-25(11-13-26)14-17-4-2-1-3-5-17/h1-9,16H,10-15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 379.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 57398711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).