4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile

C26H27N5O2 — CID 178075930

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile
SMILESCOC1(c2ccc(C#N)cc2)CN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)C1
InChIInChI=1S/C26H27N5O2/c1-16-11-22(19-5-4-6-19)23(24-28-17(2)29-30-24)12-21(16)25(32)31-14-26(15-31,33-3)20-9-7-18(13-27)8-10-20/h7-12,19H,4-6,14-15H2,1-3H3,(H,28,29,30)
InChIKeyDSSNGMMWSRODQO-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.23
Rot. Bonds5

About 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile (PubChem CID 178075930) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile
PubChem CID178075930
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile
SMILESCOC1(c2ccc(C#N)cc2)CN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)C1
InChIInChI=1S/C26H27N5O2/c1-16-11-22(19-5-4-6-19)23(24-28-17(2)29-30-24)12-21(16)25(32)31-14-26(15-31,33-3)20-9-7-18(13-27)8-10-20/h7-12,19H,4-6,14-15H2,1-3H3,(H,28,29,30)
InChIKeyDSSNGMMWSRODQO-UHFFFAOYSA-N
XLogP4.23
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile (CID 178075930) is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile is COC1(c2ccc(C#N)cc2)CN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)C1.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile?
The InChIKey is DSSNGMMWSRODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16-11-22(19-5-4-6-19)23(24-28-17(2)29-30-24)12-21(16)25(32)31-14-26(15-31,33-3)20-9-7-18(13-27)8-10-20/h7-12,19H,4-6,14-15H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile has a molecular weight of 441.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methoxyazetidin-3-yl]benzonitrile is sourced from PubChem (CID 178075930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).