2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone

C12H21N5O2 — CID 61171706

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
SMILESCCCOC1CCCN(C(=O)Cn2cnc(N)n2)C1
InChIInChI=1S/C12H21N5O2/c1-2-6-19-10-4-3-5-16(7-10)11(18)8-17-9-14-12(13)15-17/h9-10H,2-8H2,1H3,(H2,13,15)
InChIKeyNDTXJHWCZLSIBR-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.28
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone (PubChem CID 61171706) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
PubChem CID61171706
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
SMILESCCCOC1CCCN(C(=O)Cn2cnc(N)n2)C1
InChIInChI=1S/C12H21N5O2/c1-2-6-19-10-4-3-5-16(7-10)11(18)8-17-9-14-12(13)15-17/h9-10H,2-8H2,1H3,(H2,13,15)
InChIKeyNDTXJHWCZLSIBR-UHFFFAOYSA-N
XLogP0.28
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54901528
2-(3-amino-1,2,4-triazol-1-yl)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 114218228
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95186708
5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
CID 61169567
2-(3-amino-1,2,4-triazol-1-yl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62935640
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
CID 113335471
2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 107210992
N-ethyl-3-propoxypiperidine-1-carboxamide
CID 115595374
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
CID 91786439
(2-amino-5-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 107074802
5-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-pyrazin-2-one
CID 99983565

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone (CID 61171706) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone is CCCOC1CCCN(C(=O)Cn2cnc(N)n2)C1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone?
The InChIKey is NDTXJHWCZLSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-2-6-19-10-4-3-5-16(7-10)11(18)8-17-9-14-12(13)15-17/h9-10H,2-8H2,1H3,(H2,13,15).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone has a molecular weight of 267.33 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 61171706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).