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

C22H22N6O3 — CID 26922723

IUPAC(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N6O3/c29-22(11-10-19-17-27(24-23-19)16-18-6-2-1-3-7-18)26-14-12-25(13-15-26)20-8-4-5-9-21(20)28(30)31/h1-11,17H,12-16H2/b11-10+
InChIKeyDUHXORHYAVAJAH-ZHACJKMWSA-N
MW418.46 g/mol
LogP2.60
Rot. Bonds6

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

(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 26922723) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID26922723
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N6O3/c29-22(11-10-19-17-27(24-23-19)16-18-6-2-1-3-7-18)26-14-12-25(13-15-26)20-8-4-5-9-21(20)28(30)31/h1-11,17H,12-16H2/b11-10+
InChIKeyDUHXORHYAVAJAH-ZHACJKMWSA-N
XLogP2.60
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
N-[1-[3-(1-benzyltriazol-4-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 154759251
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 24570986
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525550
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 26922723) is (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DUHXORHYAVAJAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-22(11-10-19-17-27(24-23-19)16-18-6-2-1-3-7-18)26-14-12-25(13-15-26)20-8-4-5-9-21(20)28(30)31/h1-11,17H,12-16H2/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26922723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).