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

C11H15N5O — CID 47138867

IUPAC1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CCCCN1C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C11H15N5O/c1-9-4-2-3-5-16(9)11(17)7-15-8-13-10(6-12)14-15/h8-9H,2-5,7H2,1H3
InChIKeyFTGQNCIZWJQPSN-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.55
Rot. Bonds2

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

1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47138867) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47138867
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC1CCCCN1C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C11H15N5O/c1-9-4-2-3-5-16(9)11(17)7-15-8-13-10(6-12)14-15/h8-9H,2-5,7H2,1H3
InChIKeyFTGQNCIZWJQPSN-UHFFFAOYSA-N
XLogP0.55
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 47138867) is 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC1CCCCN1C(=O)Cn1cnc(C#N)n1.
What is the InChIKey of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is FTGQNCIZWJQPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-9-4-2-3-5-16(9)11(17)7-15-8-13-10(6-12)14-15/h8-9H,2-5,7H2,1H3.
What are the key properties of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47138867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).