3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C19H22N6O2 — CID 135788365

IUPAC3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCOc1ccccc1-c1nc2c([nH]1)c1nnc(C)n1c(=O)n2CCC
InChIInChI=1S/C19H22N6O2/c1-4-10-24-17-15(18-23-22-12(3)25(18)19(24)26)20-16(21-17)13-8-6-7-9-14(13)27-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLPMLIXGWMOBUIH-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.94
Rot. Bonds6

About 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135788365) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135788365
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCOc1ccccc1-c1nc2c([nH]1)c1nnc(C)n1c(=O)n2CCC
InChIInChI=1S/C19H22N6O2/c1-4-10-24-17-15(18-23-22-12(3)25(18)19(24)26)20-16(21-17)13-8-6-7-9-14(13)27-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLPMLIXGWMOBUIH-UHFFFAOYSA-N
XLogP2.94
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
6-(2-propoxyphenyl)-7H-pyrimido[5,4-d]pyrimidin-8-one
CID 135559157
N-[6-oxo-2-(2-propoxyphenyl)-1H-pyrimidin-4-yl]propanamide
CID 135482146
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
3-methyl-6-(2-propoxyphenyl)-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 22325515
2-(2-propoxyphenyl)-3H-pteridin-4-one
CID 135670793
2-(2-propoxyphenyl)-4-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
CID 135845406
2-methoxy-6-(2-propoxyphenyl)-1H-1,3,5-triazine-4-thione
CID 106521583
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788386
6-(2-propoxyphenyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135456702
3-(methylamino)-6-(2-propoxyphenyl)-7H-pyrimido[4,5-e][1,2,4]triazin-8-one
CID 135670774
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135788365) is 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCOc1ccccc1-c1nc2c([nH]1)c1nnc(C)n1c(=O)n2CCC.
What is the InChIKey of 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is LPMLIXGWMOBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-4-10-24-17-15(18-23-22-12(3)25(18)19(24)26)20-16(21-17)13-8-6-7-9-14(13)27-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 366.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-propoxyphenyl)-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135788365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).