1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one

C15H27N5O — CID 165116653

IUPAC1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2cc(CNC(C)C)nn2)CC1
InChIInChI=1S/C15H27N5O/c1-4-5-15(21)19-8-6-14(7-9-19)20-11-13(17-18-20)10-16-12(2)3/h11-12,14,16H,4-10H2,1-3H3
InChIKeyXDXBUPUCDVGDKJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.74
Rot. Bonds6

About 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one

1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 165116653) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one
PubChem CID165116653
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2cc(CNC(C)C)nn2)CC1
InChIInChI=1S/C15H27N5O/c1-4-5-15(21)19-8-6-14(7-9-19)20-11-13(17-18-20)10-16-12(2)3/h11-12,14,16H,4-10H2,1-3H3
InChIKeyXDXBUPUCDVGDKJ-UHFFFAOYSA-N
XLogP1.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one (CID 165116653) is 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(n2cc(CNC(C)C)nn2)CC1.
What is the InChIKey of 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is XDXBUPUCDVGDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-4-5-15(21)19-8-6-14(7-9-19)20-11-13(17-18-20)10-16-12(2)3/h11-12,14,16H,4-10H2,1-3H3.
What are the key properties of 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one?
1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 293.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 165116653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).