1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

C16H21N5O — CID 124571312

IUPAC1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCc1nncn1-c1ccccc1
InChIInChI=1S/C16H21N5O/c1-13-11-17-9-10-20(13)16(22)8-7-15-19-18-12-21(15)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3/t13-/m0/s1
InChIKeyRNWJGQBSAAYEBS-ZDUSSCGKSA-N
MW299.38 g/mol
LogP1.02
Rot. Bonds4

About 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 124571312) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID124571312
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCc1nncn1-c1ccccc1
InChIInChI=1S/C16H21N5O/c1-13-11-17-9-10-20(13)16(22)8-7-15-19-18-12-21(15)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3/t13-/m0/s1
InChIKeyRNWJGQBSAAYEBS-ZDUSSCGKSA-N
XLogP1.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one with MolForge

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124595415
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256236
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
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3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592278
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592280
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
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3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (CID 124571312) is 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is C[C@H]1CNCCN1C(=O)CCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is RNWJGQBSAAYEBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c1-13-11-17-9-10-20(13)16(22)8-7-15-19-18-12-21(15)14-5-3-2-4-6-14/h2-6,12-13,17H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 124571312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).