(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C13H14N4O3 — CID 137129590

IUPAC(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C13H14N4O3/c1-19-10-4-3-8(5-11(10)20-2)9-6-12(18)16-13-14-7-15-17(9)13/h3-5,7,9H,6H2,1-2H3,(H,14,15,16,18)/t9-/m0/s1
InChIKeyWYGROJMZRDTENS-VIFPVBQESA-N
MW274.28 g/mol
LogP1.23
Rot. Bonds3

About (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137129590) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137129590
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C13H14N4O3/c1-19-10-4-3-8(5-11(10)20-2)9-6-12(18)16-13-14-7-15-17(9)13/h3-5,7,9H,6H2,1-2H3,(H,14,15,16,18)/t9-/m0/s1
InChIKeyWYGROJMZRDTENS-VIFPVBQESA-N
XLogP1.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093646
4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile
CID 137094201
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 137129688
N-(4-chlorophenyl)-2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129437
(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168354
(7S)-7-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094031
(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093714
(7R)-7-(2-methoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042841
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107
(7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137085182

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137129590) is (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OC.
What is the InChIKey of (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is WYGROJMZRDTENS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O3/c1-19-10-4-3-8(5-11(10)20-2)9-6-12(18)16-13-14-7-15-17(9)13/h3-5,7,9H,6H2,1-2H3,(H,14,15,16,18)/t9-/m0/s1.
What are the key properties of (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 274.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137129590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).