N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide

C24H25N5O — CID 155925556

IUPACN-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2nc3nc(C)cc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C24H25N5O/c1-3-4-6-9-18-12-14-20(15-13-18)22(30)26-23-27-24-25-17(2)16-21(29(24)28-23)19-10-7-5-8-11-19/h5,7-8,10-16H,3-4,6,9H2,1-2H3,(H,26,28,30)
InChIKeyQOBGZRUJLBNLNT-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.08
Rot. Bonds7

About N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide

N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide (PubChem CID 155925556) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide.

Molecular Properties

Compound NameN-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide
PubChem CID155925556
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC NameN-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2nc3nc(C)cc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C24H25N5O/c1-3-4-6-9-18-12-14-20(15-13-18)22(30)26-23-27-24-25-17(2)16-21(29(24)28-23)19-10-7-5-8-11-19/h5,7-8,10-16H,3-4,6,9H2,1-2H3,(H,26,28,30)
InChIKeyQOBGZRUJLBNLNT-UHFFFAOYSA-N
XLogP5.08
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide?
The IUPAC name of N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide (CID 155925556) is N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide.
What is the SMILES notation for N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide?
The canonical SMILES for N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2nc3nc(C)cc(-c4ccccc4)n3n2)cc1.
What is the InChIKey of N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide?
The InChIKey is QOBGZRUJLBNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-3-4-6-9-18-12-14-20(15-13-18)22(30)26-23-27-24-25-17(2)16-21(29(24)28-23)19-10-7-5-8-11-19/h5,7-8,10-16H,3-4,6,9H2,1-2H3,(H,26,28,30).
What are the key properties of N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide?
N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide has a molecular weight of 399.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-pentylbenzamide is sourced from PubChem (CID 155925556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).