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

C22H20N6 — CID 135525108

IUPAC5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C22H20N6/c1-2-3-9-18-25-21-19(23-14-24-21)22-26-20(27-28(18)22)17-12-10-16(11-13-17)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3,(H,23,24)
InChIKeyIFTUCNITHWUROU-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.68
Rot. Bonds5

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

5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135525108) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135525108
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C22H20N6/c1-2-3-9-18-25-21-19(23-14-24-21)22-26-20(27-28(18)22)17-12-10-16(11-13-17)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3,(H,23,24)
InChIKeyIFTUCNITHWUROU-UHFFFAOYSA-N
XLogP4.68
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135525108) is 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is IFTUCNITHWUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-2-3-9-18-25-21-19(23-14-24-21)22-26-20(27-28(18)22)17-12-10-16(11-13-17)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 368.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135525108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).