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

C16H21N5O — CID 124594058

IUPAC1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESN[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C16H21N5O/c17-13-5-4-10-20(11-13)16(22)9-8-15-19-18-12-21(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11,17H2/t13-/m0/s1
InChIKeyAORDGXLIQRNNBV-ZDUSSCGKSA-N
MW299.38 g/mol
LogP1.15
Rot. Bonds4

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

1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 124594058) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID124594058
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESN[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C16H21N5O/c17-13-5-4-10-20(11-13)16(22)9-8-15-19-18-12-21(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11,17H2/t13-/m0/s1
InChIKeyAORDGXLIQRNNBV-ZDUSSCGKSA-N
XLogP1.15
TPSA77.04 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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256236
1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124571312
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
3-amino-1-[(3R)-3-aminopiperidin-1-yl]propan-1-one
CID 130686202
N-[(2-hydroxycyclopentyl)methyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 111471250
1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
1-(3-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119380726

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (CID 124594058) is 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is N[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is AORDGXLIQRNNBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c17-13-5-4-10-20(11-13)16(22)9-8-15-19-18-12-21(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11,17H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(3S)-3-aminopiperidin-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 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 124594058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).