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

C16H21N5O — CID 124698513

IUPAC[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CCCC[C@H]3CN)nn2)c1
InChIInChI=1S/C16H21N5O/c1-12-5-4-7-13(9-12)21-11-15(18-19-21)16(22)20-8-3-2-6-14(20)10-17/h4-5,7,9,11,14H,2-3,6,8,10,17H2,1H3/t14-/m0/s1
InChIKeyMEIZFUSEWVIRDO-AWEZNQCLSA-N
MW299.38 g/mol
LogP1.53
Rot. Bonds3

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

[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (PubChem CID 124698513) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
PubChem CID124698513
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CCCC[C@H]3CN)nn2)c1
InChIInChI=1S/C16H21N5O/c1-12-5-4-7-13(9-12)21-11-15(18-19-21)16(22)20-8-3-2-6-14(20)10-17/h4-5,7,9,11,14H,2-3,6,8,10,17H2,1H3/t14-/m0/s1
InChIKeyMEIZFUSEWVIRDO-AWEZNQCLSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(aminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124698560
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690789
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
CID 129469806
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
3-amino-N-[[1-[1-(4-methylphenyl)triazole-4-carbonyl]piperidin-2-yl]methyl]propanamide
CID 120578129
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 110888051
[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
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone
CID 119467359

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (CID 124698513) is [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is Cc1cccc(-n2cc(C(=O)N3CCCC[C@H]3CN)nn2)c1.
What is the InChIKey of [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The InChIKey is MEIZFUSEWVIRDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-5-4-7-13(9-12)21-11-15(18-19-21)16(22)20-8-3-2-6-14(20)10-17/h4-5,7,9,11,14H,2-3,6,8,10,17H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).