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

C23H25N5O2 — CID 8867296

IUPAC(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C23H25N5O2/c1-30-22-10-6-5-9-21(22)26-13-15-27(16-14-26)23(29)12-11-20-18-28(25-24-20)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyCZDFJNQJDWVISI-VAWYXSNFSA-N
MW403.49 g/mol
LogP2.70
Rot. Bonds6

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

(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 8867296) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID8867296
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C23H25N5O2/c1-30-22-10-6-5-9-21(22)26-13-15-27(16-14-26)23(29)12-11-20-18-28(25-24-20)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+
InChIKeyCZDFJNQJDWVISI-VAWYXSNFSA-N
XLogP2.70
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.70
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-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 8867296) is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccccc1N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CZDFJNQJDWVISI-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-30-22-10-6-5-9-21(22)26-13-15-27(16-14-26)23(29)12-11-20-18-28(25-24-20)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/b12-11+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.49 g/mol, XLogP of 2.70, 6 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-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8867296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).