benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C20H21N5O — CID 71460499

IUPACbenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C20H21N5O/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+
InChIKeyNUFJLSDHASNMOR-RMKNXTFCSA-N
MW347.42 g/mol
LogP2.73
Rot. Bonds3

About benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 71460499) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID71460499
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Namebenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C20H21N5O/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+
InChIKeyNUFJLSDHASNMOR-RMKNXTFCSA-N
XLogP2.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 71460499) is benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is NUFJLSDHASNMOR-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+.
What are the key properties of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71460499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).