2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone

C18H24N4O — CID 167742880

IUPAC2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC1CC(C)(C)CN1C(=O)Cc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4O/c1-13-11-18(2,3)12-22(13)16(23)10-15-19-20-17(21(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyONKQRBPGBJVPSX-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone

2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone (PubChem CID 167742880) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone
PubChem CID167742880
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC1CC(C)(C)CN1C(=O)Cc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4O/c1-13-11-18(2,3)12-22(13)16(23)10-15-19-20-17(21(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyONKQRBPGBJVPSX-UHFFFAOYSA-N
XLogP2.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone (CID 167742880) is 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone is CC1CC(C)(C)CN1C(=O)Cc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone?
The InChIKey is ONKQRBPGBJVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-11-18(2,3)12-22(13)16(23)10-15-19-20-17(21(15)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3.
What are the key properties of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone?
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone has a molecular weight of 312.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 167742880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).