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

C17H19BrN6O — CID 141193354

IUPAC1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCN1Cn2nc(-c3ccc(OC)cc3)nc2-c2c1ncn2Br
InChIInChI=1S/C17H19BrN6O/c1-3-4-9-22-11-24-17(14-16(22)19-10-23(14)18)20-15(21-24)12-5-7-13(25-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyWAYUHCPUIHABIK-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.55
Rot. Bonds5

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

1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 141193354) has the molecular formula C17H19BrN6O and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine
PubChem CID141193354
Molecular FormulaC17H19BrN6O
Molecular Weight403.28 g/mol
Exact Mass402.08
IUPAC Name1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCN1Cn2nc(-c3ccc(OC)cc3)nc2-c2c1ncn2Br
InChIInChI=1S/C17H19BrN6O/c1-3-4-9-22-11-24-17(14-16(22)19-10-23(14)18)20-15(21-24)12-5-7-13(25-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyWAYUHCPUIHABIK-UHFFFAOYSA-N
XLogP3.55
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
CID 162403536
7-butyl-2-chloro-3-(4-methoxyphenyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 71721695
4-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)phenol
CID 136783165
3-butyl-5-(4-methoxyphenyl)-2-methylimidazol-4-amine
CID 55047732
11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653855
[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanamine
CID 82568074
3-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-1-ol
CID 141010071
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
4-(4-methoxyphenyl)-2-methyl-5-propyltriazole
CID 70307884
2-(4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 82566386
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
1-[4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]hexan-2-ol
CID 19362455

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine (CID 141193354) is 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine is CCCCN1Cn2nc(-c3ccc(OC)cc3)nc2-c2c1ncn2Br.
What is the InChIKey of 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is WAYUHCPUIHABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O/c1-3-4-9-22-11-24-17(14-16(22)19-10-23(14)18)20-15(21-24)12-5-7-13(25-2)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine?
1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 403.28 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 141193354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).