3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide

C16H17N5O2 — CID 135472128

IUPAC3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide
SMILESCC(C)CC(=O)Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12
InChIInChI=1S/C16H17N5O2/c1-10(2)8-13(22)17-12-9-14(23)18-16-19-15(20-21(12)16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,18,19,20,23)
InChIKeyXJDLABGVVRDFDT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.07
Rot. Bonds4

About 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide

3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide (PubChem CID 135472128) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide
PubChem CID135472128
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide
SMILESCC(C)CC(=O)Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12
InChIInChI=1S/C16H17N5O2/c1-10(2)8-13(22)17-12-9-14(23)18-16-19-15(20-21(12)16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,18,19,20,23)
InChIKeyXJDLABGVVRDFDT-UHFFFAOYSA-N
XLogP2.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide?
The IUPAC name of 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide (CID 135472128) is 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide?
The canonical SMILES for 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide is CC(C)CC(=O)Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12.
What is the InChIKey of 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide?
The InChIKey is XJDLABGVVRDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10(2)8-13(22)17-12-9-14(23)18-16-19-15(20-21(12)16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,18,19,20,23).
What are the key properties of 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide?
3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide has a molecular weight of 311.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)butanamide is sourced from PubChem (CID 135472128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).