1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C12H17N5O — CID 17487988

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CC(C)CN(C(=O)Cn2cnc(C#N)n2)C1
InChIInChI=1S/C12H17N5O/c1-9-3-10(2)6-16(5-9)12(18)7-17-8-14-11(4-13)15-17/h8-10H,3,5-7H2,1-2H3
InChIKeyIMIBASLDWGXZMM-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.65
Rot. Bonds2

About 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 17487988) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID17487988
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CC(C)CN(C(=O)Cn2cnc(C#N)n2)C1
InChIInChI=1S/C12H17N5O/c1-9-3-10(2)6-16(5-9)12(18)7-17-8-14-11(4-13)15-17/h8-10H,3,5-7H2,1-2H3
InChIKeyIMIBASLDWGXZMM-UHFFFAOYSA-N
XLogP0.65
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 17487988) is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC1CC(C)CN(C(=O)Cn2cnc(C#N)n2)C1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is IMIBASLDWGXZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9-3-10(2)6-16(5-9)12(18)7-17-8-14-11(4-13)15-17/h8-10H,3,5-7H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 17487988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).