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

C16H21N5O — CID 124574837

IUPAC[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCN[C@H]1CCCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)C1
InChIInChI=1S/C16H21N5O/c1-12-5-7-14(8-6-12)21-11-15(18-19-21)16(22)20-9-3-4-13(10-20)17-2/h5-8,11,13,17H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeyCUYGRTDECRNCCA-ZDUSSCGKSA-N
MW299.38 g/mol
LogP1.40
Rot. Bonds3

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

[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (PubChem CID 124574837) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
PubChem CID124574837
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCN[C@H]1CCCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)C1
InChIInChI=1S/C16H21N5O/c1-12-5-7-14(8-6-12)21-11-15(18-19-21)16(22)20-9-3-4-13(10-20)17-2/h5-8,11,13,17H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeyCUYGRTDECRNCCA-ZDUSSCGKSA-N
XLogP1.40
TPSA63.05 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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
[3-(methylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119493699
[1-(4-methylphenyl)triazol-4-yl]-(2-phenylmorpholin-4-yl)methanone
CID 86985839
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490627
(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683939
[3-(methylamino)piperidin-1-yl]-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 119492333
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
[(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-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 119491525

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (CID 124574837) is [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is CN[C@H]1CCCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)C1.
What is the InChIKey of [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The InChIKey is CUYGRTDECRNCCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-5-7-14(8-6-12)21-11-15(18-19-21)16(22)20-9-3-4-13(10-20)17-2/h5-8,11,13,17H,3-4,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124574837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).