[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C16H21N5O — CID 124690862

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O/c1-12(17)14-3-2-8-20(9-14)16(22)13-4-6-15(7-5-13)21-11-18-10-19-21/h4-7,10-12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1
InChIKeyDHVFRQAMIFCFJN-JSGCOSHPSA-N
MW299.38 g/mol
LogP1.47
Rot. Bonds3

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 124690862) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID124690862
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O/c1-12(17)14-3-2-8-20(9-14)16(22)13-4-6-15(7-5-13)21-11-18-10-19-21/h4-7,10-12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1
InChIKeyDHVFRQAMIFCFJN-JSGCOSHPSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
[3-(1-aminoethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119595353
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide
CID 119595760
[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124841013
[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119595101
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 119594454
N-[[4-[(3R)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 124691388
[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119596854

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 124690862) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is C[C@H](N)[C@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is DHVFRQAMIFCFJN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12(17)14-3-2-8-20(9-14)16(22)13-4-6-15(7-5-13)21-11-18-10-19-21/h4-7,10-12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124690862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).