1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone

C20H22N6O — CID 166251450

IUPAC1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC1CN(C(=O)Cc2ccc(-n3cnnc3)cc2)CCN1c1ccncc1
InChIInChI=1S/C20H22N6O/c1-16-13-24(10-11-26(16)19-6-8-21-9-7-19)20(27)12-17-2-4-18(5-3-17)25-14-22-23-15-25/h2-9,14-16H,10-13H2,1H3
InChIKeyPTHAYMJKHCGZRH-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone

1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone (PubChem CID 166251450) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone
PubChem CID166251450
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC1CN(C(=O)Cc2ccc(-n3cnnc3)cc2)CCN1c1ccncc1
InChIInChI=1S/C20H22N6O/c1-16-13-24(10-11-26(16)19-6-8-21-9-7-19)20(27)12-17-2-4-18(5-3-17)25-14-22-23-15-25/h2-9,14-16H,10-13H2,1H3
InChIKeyPTHAYMJKHCGZRH-UHFFFAOYSA-N
XLogP1.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone with MolForge

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Related Compounds

1-(4-thiophen-2-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone
CID 136548773
1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
CID 86966362
1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99929054
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029838
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309
2-(3-methoxyphenyl)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481312
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-4-ylethanone
CID 68937211

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone (CID 166251450) is 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone is CC1CN(C(=O)Cc2ccc(-n3cnnc3)cc2)CCN1c1ccncc1.
What is the InChIKey of 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The InChIKey is PTHAYMJKHCGZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-16-13-24(10-11-26(16)19-6-8-21-9-7-19)20(27)12-17-2-4-18(5-3-17)25-14-22-23-15-25/h2-9,14-16H,10-13H2,1H3.
What are the key properties of 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone?
1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone has a molecular weight of 362.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 166251450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).