(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C17H16N4O3 — CID 137093714

IUPAC(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)c2c(OC)cccc12
InChIInChI=1S/C17H16N4O3/c1-23-13-7-6-10(16-11(13)4-3-5-14(16)24-2)12-8-15(22)20-17-18-9-19-21(12)17/h3-7,9,12H,8H2,1-2H3,(H,18,19,20,22)/t12-/m0/s1
InChIKeyMVNQINQXDXOJMZ-LBPRGKRZSA-N
MW324.34 g/mol
LogP2.38
Rot. Bonds3

About (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137093714) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137093714
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)c2c(OC)cccc12
InChIInChI=1S/C17H16N4O3/c1-23-13-7-6-10(16-11(13)4-3-5-14(16)24-2)12-8-15(22)20-17-18-9-19-21(12)17/h3-7,9,12H,8H2,1-2H3,(H,18,19,20,22)/t12-/m0/s1
InChIKeyMVNQINQXDXOJMZ-LBPRGKRZSA-N
XLogP2.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-(2-methoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042841
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7R)-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094208
N-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2981207
(7S)-7-(2,4-dichlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042782
(7R)-7-[2-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137059334
(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129690
(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093646
7-(2-bromo-4-butoxy-5-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4233862
(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-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137093714) is (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1ccc([C@@H]2CC(=O)Nc3ncnn32)c2c(OC)cccc12.
What is the InChIKey of (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is MVNQINQXDXOJMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-13-7-6-10(16-11(13)4-3-5-14(16)24-2)12-8-15(22)20-17-18-9-19-21(12)17/h3-7,9,12H,8H2,1-2H3,(H,18,19,20,22)/t12-/m0/s1.
What are the key properties of (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 324.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137093714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).