[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone

C17H23N5O — CID 124695690

IUPAC[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCC[C@H](C)[C@H]3CN)nn2)cc1
InChIInChI=1S/C17H23N5O/c1-12-5-7-14(8-6-12)22-11-15(19-20-22)17(23)21-9-3-4-13(2)16(21)10-18/h5-8,11,13,16H,3-4,9-10,18H2,1-2H3/t13-,16+/m0/s1
InChIKeyIOYRQKOYHARNDY-XJKSGUPXSA-N
MW313.40 g/mol
LogP1.78
Rot. Bonds3

About [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone

[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (PubChem CID 124695690) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
PubChem CID124695690
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCC[C@H](C)[C@H]3CN)nn2)cc1
InChIInChI=1S/C17H23N5O/c1-12-5-7-14(8-6-12)22-11-15(19-20-22)17(23)21-9-3-4-13(2)16(21)10-18/h5-8,11,13,16H,3-4,9-10,18H2,1-2H3/t13-,16+/m0/s1
InChIKeyIOYRQKOYHARNDY-XJKSGUPXSA-N
XLogP1.78
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (CID 124695690) is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is Cc1ccc(-n2cc(C(=O)N3CCC[C@H](C)[C@H]3CN)nn2)cc1.
What is the InChIKey of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The InChIKey is IOYRQKOYHARNDY-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-5-7-14(8-6-12)22-11-15(19-20-22)17(23)21-9-3-4-13(2)16(21)10-18/h5-8,11,13,16H,3-4,9-10,18H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124695690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).