5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C17H18N6O — CID 135512752

IUPAC5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3cccc(OC)c3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-5-7-12(9-11)24-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyCVFTYEHUWFKCFO-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.02
Rot. Bonds5

About 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135512752) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135512752
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3cccc(OC)c3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-5-7-12(9-11)24-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyCVFTYEHUWFKCFO-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

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Related Compounds

9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
2,6-Bis(4-methoxyphenyl)purine
CID 11493677
2-(4-methoxyphenyl)-6-phenyl-9H-purine
CID 11536774
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
5-n-butyl-8-(4-n-propoxyphenyl)-3H-(1,2,4)triazolo(5,1-i)purine
CID 135444614
5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine
CID 135464144
5-Butyl-8-(4-ethoxy-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine
CID 135543600
9-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439
6-(3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538768
9-Butyl-8-(2-iodo-5-methoxy-benzyl)-9H-purin-6-ylamine
CID 11676469

Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135512752) is 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3cccc(OC)c3)nn12.
What is the InChIKey of 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is CVFTYEHUWFKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-5-7-12(9-11)24-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 5-butyl-8-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(3-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-(3-methoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135512752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).