1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one

C23H27N5O — CID 71829237

IUPAC1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
SMILESO=C(CCCc1nnc2ccccn12)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C23H27N5O/c29-23(13-6-12-22-25-24-21-11-4-5-15-28(21)22)27-18-16-26(17-19-27)14-7-10-20-8-2-1-3-9-20/h1-5,7-11,15H,6,12-14,16-19H2
InChIKeyJVGMPQFKYVECNA-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one

1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one (PubChem CID 71829237) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
PubChem CID71829237
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
SMILESO=C(CCCc1nnc2ccccn12)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C23H27N5O/c29-23(13-6-12-22-25-24-21-11-4-5-15-28(21)22)27-18-16-26(17-19-27)14-7-10-20-8-2-1-3-9-20/h1-5,7-11,15H,6,12-14,16-19H2
InChIKeyJVGMPQFKYVECNA-UHFFFAOYSA-N
XLogP2.91
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 91970342
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110333615
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
tert-butyl N-[1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanoyl]piperidin-4-yl]carbamate
CID 71829080

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The IUPAC name of 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one (CID 71829237) is 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one is O=C(CCCc1nnc2ccccn12)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The InChIKey is JVGMPQFKYVECNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c29-23(13-6-12-22-25-24-21-11-4-5-15-28(21)22)27-18-16-26(17-19-27)14-7-10-20-8-2-1-3-9-20/h1-5,7-11,15H,6,12-14,16-19H2.
What are the key properties of 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one has a molecular weight of 389.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 71829237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).