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

C17H19N5O — CID 71864602

IUPAC3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCN(C(C)C)C1=O
InChIInChI=1S/C17H19N5O/c1-11(2)21-8-7-15(17(21)23)22-12(3)19-20-16(22)14-6-4-5-13(9-14)10-18/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyNDGJKRRTTUAIMX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.31
Rot. Bonds3

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

3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 71864602) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID71864602
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCN(C(C)C)C1=O
InChIInChI=1S/C17H19N5O/c1-11(2)21-8-7-15(17(21)23)22-12(3)19-20-16(22)14-6-4-5-13(9-14)10-18/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyNDGJKRRTTUAIMX-UHFFFAOYSA-N
XLogP2.31
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile (CID 71864602) is 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile is Cc1nnc(-c2cccc(C#N)c2)n1C1CCN(C(C)C)C1=O.
What is the InChIKey of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is NDGJKRRTTUAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11(2)21-8-7-15(17(21)23)22-12(3)19-20-16(22)14-6-4-5-13(9-14)10-18/h4-6,9,11,15H,7-8H2,1-3H3.
What are the key properties of 3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile?
3-[5-methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.31, 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-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 71864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).