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

C16H15FN6O — CID 3077739

IUPAC3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc(F)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H15FN6O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyKBMPMQJNCKPQRY-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.99
Rot. Bonds3

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

3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077739) has the molecular formula C16H15FN6O and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077739
Molecular FormulaC16H15FN6O
Molecular Weight326.34 g/mol
Exact Mass326.13
IUPAC Name3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc(F)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H15FN6O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyKBMPMQJNCKPQRY-UHFFFAOYSA-N
XLogP1.99
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077739) is 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccc(F)cc3)nnc2c2c1ncn2C.
What is the InChIKey of 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is KBMPMQJNCKPQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 326.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).