N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide

C24H25N5O3S — CID 46268455

IUPACN-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)C(C)Oc3ccccc3)cc(=O)n21
InChIInChI=1S/C24H25N5O3S/c1-3-13-28-16-25-24-26-18(14-22(30)29(24)28)15-33-21-12-8-7-11-20(21)27-23(31)17(2)32-19-9-5-4-6-10-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,27,31)
InChIKeyHTEMGHLJTBOPKX-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.00
Rot. Bonds9

About N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide

N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide (PubChem CID 46268455) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
PubChem CID46268455
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)C(C)Oc3ccccc3)cc(=O)n21
InChIInChI=1S/C24H25N5O3S/c1-3-13-28-16-25-24-26-18(14-22(30)29(24)28)15-33-21-12-8-7-11-20(21)27-23(31)17(2)32-19-9-5-4-6-10-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,27,31)
InChIKeyHTEMGHLJTBOPKX-UHFFFAOYSA-N
XLogP4.00
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268459
(2R)-2-(4-methylphenoxy)-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]propanamide
CID 51660379
4-fluoro-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268430
3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268434
2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
CID 46268482
2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268473
N-(2-ethylsulfanylphenyl)-2-phenoxypropanamide
CID 132650139
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268497
(2R)-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-(4-methylphenoxy)propanamide
CID 51692094
(2R)-N-(2-ethylsulfanylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 28568404
(2S)-N-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-phenoxypropanamide
CID 92876319
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide?
The IUPAC name of N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide (CID 46268455) is N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide.
What is the SMILES notation for N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide?
The canonical SMILES for N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide is CCCn1cnc2nc(CSc3ccccc3NC(=O)C(C)Oc3ccccc3)cc(=O)n21.
What is the InChIKey of N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide?
The InChIKey is HTEMGHLJTBOPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-3-13-28-16-25-24-26-18(14-22(30)29(24)28)15-33-21-12-8-7-11-20(21)27-23(31)17(2)32-19-9-5-4-6-10-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide?
N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide has a molecular weight of 463.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide is sourced from PubChem (CID 46268455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).