5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C27H28N4O3 — CID 58448324

IUPAC5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1(CCC(=O)c2ccccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCC1
InChIInChI=1S/C27H28N4O3/c1-2-27(14-8-15-27)16-13-22(32)21-11-6-7-12-23(21)34-18-20-17-24(33)31-26(28-20)29-25(30-31)19-9-4-3-5-10-19/h3-7,9-12,17H,2,8,13-16,18H2,1H3,(H,28,29,30)
InChIKeyPEBKJURHSBZVHJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.21
Rot. Bonds9

About 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448324) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448324
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1(CCC(=O)c2ccccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCC1
InChIInChI=1S/C27H28N4O3/c1-2-27(14-8-15-27)16-13-22(32)21-11-6-7-12-23(21)34-18-20-17-24(33)31-26(28-20)29-25(30-31)19-9-4-3-5-10-19/h3-7,9-12,17H,2,8,13-16,18H2,1H3,(H,28,29,30)
InChIKeyPEBKJURHSBZVHJ-UHFFFAOYSA-N
XLogP5.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 1877725
N-(6-benzyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxybenzamide
CID 7342962
2-phenyl-5-[[2-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447988
5-[[2-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448175
5-[(3-fluoro-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448190
5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70890361
5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 46208817
5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 46208818
5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352772
6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447960
5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447961
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58447963

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448324) is 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC1(CCC(=O)c2ccccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCC1.
What is the InChIKey of 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PEBKJURHSBZVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-2-27(14-8-15-27)16-13-22(32)21-11-6-7-12-23(21)34-18-20-17-24(33)31-26(28-20)29-25(30-31)19-9-4-3-5-10-19/h3-7,9-12,17H,2,8,13-16,18H2,1H3,(H,28,29,30).
What are the key properties of 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 456.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).