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

C11H15N5O — CID 9406232

IUPAC4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H]1CCCN(C(=O)Cn2cnnc2C#N)C1
InChIInChI=1S/C11H15N5O/c1-9-3-2-4-15(6-9)11(17)7-16-8-13-14-10(16)5-12/h8-9H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyMJYSWCOPBANGQX-SECBINFHSA-N
MW233.27 g/mol
LogP0.41
Rot. Bonds2

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

4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 9406232) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID9406232
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H]1CCCN(C(=O)Cn2cnnc2C#N)C1
InChIInChI=1S/C11H15N5O/c1-9-3-2-4-15(6-9)11(17)7-16-8-13-14-10(16)5-12/h8-9H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyMJYSWCOPBANGQX-SECBINFHSA-N
XLogP0.41
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 ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 9406232) is 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is C[C@@H]1CCCN(C(=O)Cn2cnnc2C#N)C1.
What is the InChIKey of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is MJYSWCOPBANGQX-SECBINFHSA-N. The full InChI is InChI=1S/C11H15N5O/c1-9-3-2-4-15(6-9)11(17)7-16-8-13-14-10(16)5-12/h8-9H,2-4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 9406232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).