[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C16H21N5O — CID 124689263

IUPAC[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESC[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H21N5O/c1-12(17)15-4-2-3-9-21(15)16(22)13-5-7-14(8-6-13)20-10-18-19-11-20/h5-8,10-12,15H,2-4,9,17H2,1H3/t12-,15+/m1/s1
InChIKeyKZBCFOACABTVNM-DOMZBBRYSA-N
MW299.38 g/mol
LogP1.61
Rot. Bonds3

About [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 124689263) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID124689263
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESC[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H21N5O/c1-12(17)15-4-2-3-9-21(15)16(22)13-5-7-14(8-6-13)20-10-18-19-11-20/h5-8,10-12,15H,2-4,9,17H2,1H3/t12-,15+/m1/s1
InChIKeyKZBCFOACABTVNM-DOMZBBRYSA-N
XLogP1.61
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 124569323
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide;hydrochloride
CID 119436878
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124513794
[2-(1-aminoethyl)piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119436994
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 119434986
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 119435141
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
[2-(1-aminoethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119436639
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 124569378
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
N-[4-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119436674

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 124689263) is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is C[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is KZBCFOACABTVNM-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12(17)15-4-2-3-9-21(15)16(22)13-5-7-14(8-6-13)20-10-18-19-11-20/h5-8,10-12,15H,2-4,9,17H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 124689263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).