2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one

C12H21N5O — CID 58508992

IUPAC2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one
SMILESCC1CCN(C(=O)C(N)CCn2nccn2)CC1
InChIInChI=1S/C12H21N5O/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17/h5-6,10-11H,2-4,7-9,13H2,1H3
InChIKeyHRSVUWZVPWSBHH-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.25
Rot. Bonds4

About 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one

2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one (PubChem CID 58508992) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one
PubChem CID58508992
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one
SMILESCC1CCN(C(=O)C(N)CCn2nccn2)CC1
InChIInChI=1S/C12H21N5O/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17/h5-6,10-11H,2-4,7-9,13H2,1H3
InChIKeyHRSVUWZVPWSBHH-UHFFFAOYSA-N
XLogP0.25
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one?
The IUPAC name of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one (CID 58508992) is 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one is CC1CCN(C(=O)C(N)CCn2nccn2)CC1.
What is the InChIKey of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one?
The InChIKey is HRSVUWZVPWSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10-2-7-16(8-3-10)12(18)11(13)4-9-17-14-5-6-15-17/h5-6,10-11H,2-4,7-9,13H2,1H3.
What are the key properties of 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one?
2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylpiperidin-1-yl)-4-(triazol-2-yl)butan-1-one is sourced from PubChem (CID 58508992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).