(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C18H16N4O2 — CID 137129416

IUPAC(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1
InChIInChI=1S/C18H16N4O2/c23-17-10-16(22-18(21-17)19-12-20-22)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,19,20,21,23)/t16-/m0/s1
InChIKeyQPSGKCILGYGASX-INIZCTEOSA-N
MW320.35 g/mol
LogP2.79
Rot. Bonds4

About (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137129416) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137129416
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1
InChIInChI=1S/C18H16N4O2/c23-17-10-16(22-18(21-17)19-12-20-22)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,19,20,21,23)/t16-/m0/s1
InChIKeyQPSGKCILGYGASX-INIZCTEOSA-N
XLogP2.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-[4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094260
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094232
4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile
CID 3452481
7-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3416943
(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168354
(7S)-7-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042744
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107
N-(2-methylphenyl)-2-[4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
CID 3344844
(7S)-7-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094031
7-[4-(diethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4237846
(7R)-7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093716
(7R)-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045202

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137129416) is (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is QPSGKCILGYGASX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-17-10-16(22-18(21-17)19-12-20-22)14-6-8-15(9-7-14)24-11-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,19,20,21,23)/t16-/m0/s1.
What are the key properties of (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 320.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137129416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).