3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile

C18H21N5O — CID 71863685

IUPAC3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCCN(C(C)C)C1=O
InChIInChI=1S/C18H21N5O/c1-12(2)22-9-5-8-16(18(22)24)23-13(3)20-21-17(23)15-7-4-6-14(10-15)11-19/h4,6-7,10,12,16H,5,8-9H2,1-3H3
InChIKeyYWYKFLWZORNARM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.70
Rot. Bonds3

About 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile

3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 71863685) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID71863685
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCCN(C(C)C)C1=O
InChIInChI=1S/C18H21N5O/c1-12(2)22-9-5-8-16(18(22)24)23-13(3)20-21-17(23)15-7-4-6-14(10-15)11-19/h4,6-7,10,12,16H,5,8-9H2,1-3H3
InChIKeyYWYKFLWZORNARM-UHFFFAOYSA-N
XLogP2.70
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile (CID 71863685) is 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile is Cc1nnc(-c2cccc(C#N)c2)n1C1CCCN(C(C)C)C1=O.
What is the InChIKey of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is YWYKFLWZORNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(2)22-9-5-8-16(18(22)24)23-13(3)20-21-17(23)15-7-4-6-14(10-15)11-19/h4,6-7,10,12,16H,5,8-9H2,1-3H3.
What are the key properties of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 71863685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).