N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide

C23H23N5O2 — CID 135532039

IUPACN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-2-18(17-11-7-4-8-12-17)22(30)25-20-15-21(29)26-23-24-19(27-28(20)23)14-13-16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,25,30)(H,24,26,27,29)
InChIKeyBELVPDMYGDBLTR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.34
Rot. Bonds7

About N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide

N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide (PubChem CID 135532039) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide
PubChem CID135532039
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-2-18(17-11-7-4-8-12-17)22(30)25-20-15-21(29)26-23-24-19(27-28(20)23)14-13-16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,25,30)(H,24,26,27,29)
InChIKeyBELVPDMYGDBLTR-UHFFFAOYSA-N
XLogP3.34
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide?
The IUPAC name of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide (CID 135532039) is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide?
The canonical SMILES for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide is CCC(C(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)c1ccccc1.
What is the InChIKey of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide?
The InChIKey is BELVPDMYGDBLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-18(17-11-7-4-8-12-17)22(30)25-20-15-21(29)26-23-24-19(27-28(20)23)14-13-16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,25,30)(H,24,26,27,29).
What are the key properties of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide?
N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide has a molecular weight of 401.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 135532039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).