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

C13H23N5O — CID 64679772

IUPAC3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CC(C)(C)N)C1
InChIInChI=1S/C13H23N5O/c1-13(2,14)7-11(19)18-6-4-5-10(8-18)12-16-15-9-17(12)3/h9-10H,4-8,14H2,1-3H3
InChIKeyMYVHRCONVNRLJX-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.65
Rot. Bonds3

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

3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 64679772) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID64679772
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CC(C)(C)N)C1
InChIInChI=1S/C13H23N5O/c1-13(2,14)7-11(19)18-6-4-5-10(8-18)12-16-15-9-17(12)3/h9-10H,4-8,14H2,1-3H3
InChIKeyMYVHRCONVNRLJX-UHFFFAOYSA-N
XLogP0.65
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 64679772) is 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is Cn1cnnc1C1CCCN(C(=O)CC(C)(C)N)C1.
What is the InChIKey of 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is MYVHRCONVNRLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-13(2,14)7-11(19)18-6-4-5-10(8-18)12-16-15-9-17(12)3/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 265.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 64679772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).