4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

C22H21N5O2 — CID 135456277

IUPAC4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(=O)[nH]c3nc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H21N5O2/c1-22(2,3)16-11-9-15(10-12-16)20(29)23-17-13-18(28)24-21-25-19(26-27(17)21)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,29)(H,24,25,26,28)
InChIKeyMOGKSIVRIYEXSX-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.63
Rot. Bonds3

About 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (PubChem CID 135456277) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
PubChem CID135456277
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(=O)[nH]c3nc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H21N5O2/c1-22(2,3)16-11-9-15(10-12-16)20(29)23-17-13-18(28)24-21-25-19(26-27(17)21)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,29)(H,24,25,26,28)
InChIKeyMOGKSIVRIYEXSX-UHFFFAOYSA-N
XLogP3.63
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (CID 135456277) is 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(=O)[nH]c3nc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The InChIKey is MOGKSIVRIYEXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2,3)16-11-9-15(10-12-16)20(29)23-17-13-18(28)24-21-25-19(26-27(17)21)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,29)(H,24,25,26,28).
What are the key properties of 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 135456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).