5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C17H18N6O — CID 135464144

IUPAC5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
InChIKeyMQQDQTRQZFWLNZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.02
Rot. Bonds5

About 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135464144) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135464144
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
InChIKeyMQQDQTRQZFWLNZ-UHFFFAOYSA-N
XLogP3.02
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine 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-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135464144) is 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(OC)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is MQQDQTRQZFWLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 322.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135464144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).