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

C19H23N5O2 — CID 135472109

IUPACN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
SMILESCCCCCC(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12
InChIInChI=1S/C19H23N5O2/c1-2-3-5-10-17(25)21-16-13-18(26)22-19-20-15(23-24(16)19)12-11-14-8-6-4-7-9-14/h4,6-9,13H,2-3,5,10-12H2,1H3,(H,21,25)(H,20,22,23,26)
InChIKeyXPNBCMYWCHIVAB-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.72
Rot. Bonds8

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

N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide (PubChem CID 135472109) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide.

Molecular Properties

Compound NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
PubChem CID135472109
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
SMILESCCCCCC(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12
InChIInChI=1S/C19H23N5O2/c1-2-3-5-10-17(25)21-16-13-18(26)22-19-20-15(23-24(16)19)12-11-14-8-6-4-7-9-14/h4,6-9,13H,2-3,5,10-12H2,1H3,(H,21,25)(H,20,22,23,26)
InChIKeyXPNBCMYWCHIVAB-UHFFFAOYSA-N
XLogP2.72
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]hexanamide?
The IUPAC name of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide (CID 135472109) is N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide.
What is the SMILES notation for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide?
The canonical SMILES for N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide is CCCCCC(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12.
What is the InChIKey of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide?
The InChIKey is XPNBCMYWCHIVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-3-5-10-17(25)21-16-13-18(26)22-19-20-15(23-24(16)19)12-11-14-8-6-4-7-9-14/h4,6-9,13H,2-3,5,10-12H2,1H3,(H,21,25)(H,20,22,23,26).
What are the key properties of N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide?
N-[5-oxo-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide has a molecular weight of 353.43 g/mol, XLogP of 2.72, 8 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]hexanamide is sourced from PubChem (CID 135472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).