(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one

C24H27N5O2 — CID 8966417

IUPAC(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C24H27N5O2/c1-2-31-23-11-7-6-10-22(23)27-14-16-28(17-15-27)24(30)13-12-21-19-29(26-25-21)18-20-8-4-3-5-9-20/h3-13,19H,2,14-18H2,1H3/b13-12+
InChIKeyVOFPLXDYCCZNBZ-OUKQBFOZSA-N
MW417.51 g/mol
LogP3.09
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 8966417) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID8966417
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C24H27N5O2/c1-2-31-23-11-7-6-10-22(23)27-14-16-28(17-15-27)24(30)13-12-21-19-29(26-25-21)18-20-8-4-3-5-9-20/h3-13,19H,2,14-18H2,1H3/b13-12+
InChIKeyVOFPLXDYCCZNBZ-OUKQBFOZSA-N
XLogP3.09
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 8966417) is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VOFPLXDYCCZNBZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-31-23-11-7-6-10-22(23)27-14-16-28(17-15-27)24(30)13-12-21-19-29(26-25-21)18-20-8-4-3-5-9-20/h3-13,19H,2,14-18H2,1H3/b13-12+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8966417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).