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

C17H23N5O — CID 124690820

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CCCC[C@H]3[C@H](C)N)nn2)c1
InChIInChI=1S/C17H23N5O/c1-12-6-5-7-14(10-12)22-11-15(19-20-22)17(23)21-9-4-3-8-16(21)13(2)18/h5-7,10-11,13,16H,3-4,8-9,18H2,1-2H3/t13-,16-/m0/s1
InChIKeyRAFIPQMWDBJGAC-BBRMVZONSA-N
MW313.41 g/mol
LogP1.92
Rot. Bonds3

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

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (PubChem CID 124690820) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
PubChem CID124690820
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CCCC[C@H]3[C@H](C)N)nn2)c1
InChIInChI=1S/C17H23N5O/c1-12-6-5-7-14(10-12)22-11-15(19-20-22)17(23)21-9-4-3-8-16(21)13(2)18/h5-7,10-11,13,16H,3-4,8-9,18H2,1-2H3/t13-,16-/m0/s1
InChIKeyRAFIPQMWDBJGAC-BBRMVZONSA-N
XLogP1.92
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 125150672
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119518752
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690789
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 119437734
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 124569387
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[(2R)-2-(aminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124698560
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-phenylpyrazole-5-carboxamide
CID 119436037

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (CID 124690820) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is Cc1cccc(-n2cc(C(=O)N3CCCC[C@H]3[C@H](C)N)nn2)c1.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The InChIKey is RAFIPQMWDBJGAC-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-6-5-7-14(10-12)22-11-15(19-20-22)17(23)21-9-4-3-8-16(21)13(2)18/h5-7,10-11,13,16H,3-4,8-9,18H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone has a molecular weight of 313.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124690820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).