1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide

C23H21N5O4 — CID 59137668

IUPAC1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide
SMILESCC(=O)c1ccc(-n2cc(C(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)nn2)cc1
InChIInChI=1S/C23H21N5O4/c1-15(29)17-5-9-19(10-6-17)28-14-20(25-26-28)23(32)24-18-7-2-16(3-8-18)4-11-21(30)27-13-12-22(27)31/h2-3,5-10,14H,4,11-13H2,1H3,(H,24,32)
InChIKeyDELOIWYBEVDAII-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.41
Rot. Bonds7

About 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide

1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide (PubChem CID 59137668) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide
PubChem CID59137668
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide
SMILESCC(=O)c1ccc(-n2cc(C(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)nn2)cc1
InChIInChI=1S/C23H21N5O4/c1-15(29)17-5-9-19(10-6-17)28-14-20(25-26-28)23(32)24-18-7-2-16(3-8-18)4-11-21(30)27-13-12-22(27)31/h2-3,5-10,14H,4,11-13H2,1H3,(H,24,32)
InChIKeyDELOIWYBEVDAII-UHFFFAOYSA-N
XLogP2.41
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide (CID 59137668) is 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide is CC(=O)c1ccc(-n2cc(C(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)nn2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide?
The InChIKey is DELOIWYBEVDAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15(29)17-5-9-19(10-6-17)28-14-20(25-26-28)23(32)24-18-7-2-16(3-8-18)4-11-21(30)27-13-12-22(27)31/h2-3,5-10,14H,4,11-13H2,1H3,(H,24,32).
What are the key properties of 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide?
1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 59137668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).