1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C17H23N5O — CID 136567714

IUPAC1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1
InChIInChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3
InChIKeyGFYPVPVFQDROGM-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.80
Rot. Bonds5

About 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 136567714) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID136567714
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1
InChIInChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3
InChIKeyGFYPVPVFQDROGM-UHFFFAOYSA-N
XLogP1.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 146043390
7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131915341
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155495474
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137205370
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 166616138
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 136567714) is 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is CC1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1.
What is the InChIKey of 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is GFYPVPVFQDROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3.
What are the key properties of 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 313.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 136567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).