3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C12H21N5O — CID 55104468

IUPAC3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(CN)C(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C12H21N5O/c1-9(6-13)12(18)17-5-3-4-10(7-17)11-15-14-8-16(11)2/h8-10H,3-7,13H2,1-2H3
InChIKeyZRFYWVLOGVDTSN-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.12
Rot. Bonds3

About 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 55104468) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID55104468
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(CN)C(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C12H21N5O/c1-9(6-13)12(18)17-5-3-4-10(7-17)11-15-14-8-16(11)2/h8-10H,3-7,13H2,1-2H3
InChIKeyZRFYWVLOGVDTSN-UHFFFAOYSA-N
XLogP0.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
(2S,3S)-2-amino-3-methyl-1-[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 124684102
(2R,3S)-2-amino-3-methyl-1-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 124684418
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
(1-aminocyclohexyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 60964072
5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 54876034
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(1S)-1-pyridin-3-ylethyl]piperidine-1-carboxamide
CID 97089224
2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 97142870
(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 78949850

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 55104468) is 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is CC(CN)C(=O)N1CCCC(c2nncn2C)C1.
What is the InChIKey of 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ZRFYWVLOGVDTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(6-13)12(18)17-5-3-4-10(7-17)11-15-14-8-16(11)2/h8-10H,3-7,13H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55104468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).