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

C18H21N7O — CID 3077740

IUPAC3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc(N(C)C)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C18H21N7O/c1-5-10-24-16-14(23(4)11-19-16)17-21-20-15(25(17)18(24)26)12-6-8-13(9-7-12)22(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeySQNUOVPGJDNRLC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.92
Rot. Bonds4

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

3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077740) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077740
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc(N(C)C)cc3)nnc2c2c1ncn2C
InChIInChI=1S/C18H21N7O/c1-5-10-24-16-14(23(4)11-19-16)17-21-20-15(25(17)18(24)26)12-6-8-13(9-7-12)22(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeySQNUOVPGJDNRLC-UHFFFAOYSA-N
XLogP1.92
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077740) is 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccc(N(C)C)cc3)nnc2c2c1ncn2C.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is SQNUOVPGJDNRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-5-10-24-16-14(23(4)11-19-16)17-21-20-15(25(17)18(24)26)12-6-8-13(9-7-12)22(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 351.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).