5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C18H24N6O2 — CID 135546608

IUPAC5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1cc(CNc2nc3nnn(CCCCO)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H24N6O2/c1-3-14-10-13(7-6-12(14)2)11-19-18-20-16-15(17(26)21-18)24(23-22-16)8-4-5-9-25/h6-7,10,25H,3-5,8-9,11H2,1-2H3,(H2,19,20,21,26)
InChIKeyZDUZYGKAGDEVLG-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.77
Rot. Bonds8

About 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135546608) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135546608
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1cc(CNc2nc3nnn(CCCCO)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H24N6O2/c1-3-14-10-13(7-6-12(14)2)11-19-18-20-16-15(17(26)21-18)24(23-22-16)8-4-5-9-25/h6-7,10,25H,3-5,8-9,11H2,1-2H3,(H2,19,20,21,26)
InChIKeyZDUZYGKAGDEVLG-UHFFFAOYSA-N
XLogP1.77
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135546608) is 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCc1cc(CNc2nc3nnn(CCCCO)c3c(=O)[nH]2)ccc1C.
What is the InChIKey of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZDUZYGKAGDEVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-14-10-13(7-6-12(14)2)11-19-18-20-16-15(17(26)21-18)24(23-22-16)8-4-5-9-25/h6-7,10,25H,3-5,8-9,11H2,1-2H3,(H2,19,20,21,26).
What are the key properties of 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 356.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135546608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).