methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate

C18H18N6O3 — CID 3077744

IUPACmethyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate
SMILESCCCn1c(=O)n2c(-c3ccc(C(=O)OC)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C18H18N6O3/c1-4-9-23-15-13(22(2)10-19-15)16-21-20-14(24(16)18(23)26)11-5-7-12(8-6-11)17(25)27-3/h5-8,10H,4,9H2,1-3H3
InChIKeySNUAZYOYFIAUDS-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate

methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate (PubChem CID 3077744) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate
PubChem CID3077744
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Namemethyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate
SMILESCCCn1c(=O)n2c(-c3ccc(C(=O)OC)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C18H18N6O3/c1-4-9-23-15-13(22(2)10-19-15)16-21-20-14(24(16)18(23)26)11-5-7-12(8-6-11)17(25)27-3/h5-8,10H,4,9H2,1-3H3
InChIKeySNUAZYOYFIAUDS-UHFFFAOYSA-N
XLogP1.64
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate?
The IUPAC name of methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate (CID 3077744) is methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate?
The canonical SMILES for methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate is CCCn1c(=O)n2c(-c3ccc(C(=O)OC)cc3)nnc2c2c1ncn2C.
What is the InChIKey of methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate?
The InChIKey is SNUAZYOYFIAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-4-9-23-15-13(22(2)10-19-15)16-21-20-14(24(16)18(23)26)11-5-7-12(8-6-11)17(25)27-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate?
methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate has a molecular weight of 366.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate is sourced from PubChem (CID 3077744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).