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

C19H18N4O3 — CID 137094232

IUPAC(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@@H](c2ccc(OCCOc3ccccc3)cc2)n2ncnc2N1
InChIInChI=1S/C19H18N4O3/c24-18-12-17(23-19(22-18)20-13-21-23)14-6-8-16(9-7-14)26-11-10-25-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H,20,21,22,24)/t17-/m0/s1
InChIKeyZGZKGPNLJCWGSQ-KRWDZBQOSA-N
MW350.38 g/mol
LogP2.67
Rot. Bonds6

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

(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137094232) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137094232
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@@H](c2ccc(OCCOc3ccccc3)cc2)n2ncnc2N1
InChIInChI=1S/C19H18N4O3/c24-18-12-17(23-19(22-18)20-13-21-23)14-6-8-16(9-7-14)26-11-10-25-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H,20,21,22,24)/t17-/m0/s1
InChIKeyZGZKGPNLJCWGSQ-KRWDZBQOSA-N
XLogP2.67
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129416
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-(dimethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094031
(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-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168354
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
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
7-[4-(diethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4237846
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137045167
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile
CID 3452481

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137094232) is (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1C[C@@H](c2ccc(OCCOc3ccccc3)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZGZKGPNLJCWGSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-18-12-17(23-19(22-18)20-13-21-23)14-6-8-16(9-7-14)26-11-10-25-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H,20,21,22,24)/t17-/m0/s1.
What are the key properties of (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 350.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137094232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).