2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H22N4O2 — CID 51352578

IUPAC2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-2-9-19(16-10-5-3-6-11-16)28-15-18-14-20(27)26-22(23-18)24-21(25-26)17-12-7-4-8-13-17/h3-8,10-14,19H,2,9,15H2,1H3,(H,23,24,25)/t19-/m0/s1
InChIKeyRKIJGMCUMWKBEO-IBGZPJMESA-N
MW374.44 g/mol
LogP4.14
Rot. Bonds7

About 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352578) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352578
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-2-9-19(16-10-5-3-6-11-16)28-15-18-14-20(27)26-22(23-18)24-21(25-26)17-12-7-4-8-13-17/h3-8,10-14,19H,2,9,15H2,1H3,(H,23,24,25)/t19-/m0/s1
InChIKeyRKIJGMCUMWKBEO-IBGZPJMESA-N
XLogP4.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448010
5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
CID 143995106
5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447980
5-[(2-fluoro-3-pyridinyl)methoxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352642
5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91548223
5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448301
2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91362366
2-phenyl-5-[(4-phenylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613912
2-phenyl-5-[[1-(piperidine-1-carbonyl)cyclohexyl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448006
5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613946
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352578) is 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1.
What is the InChIKey of 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RKIJGMCUMWKBEO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-9-19(16-10-5-3-6-11-16)28-15-18-14-20(27)26-22(23-18)24-21(25-26)17-12-7-4-8-13-17/h3-8,10-14,19H,2,9,15H2,1H3,(H,23,24,25)/t19-/m0/s1.
What are the key properties of 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).