4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline

C18H21N7 — CID 135409793

IUPAC4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyKYKFWXJBEABAMM-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.08
Rot. Bonds5

About 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline

4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline (PubChem CID 135409793) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline
PubChem CID135409793
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyKYKFWXJBEABAMM-UHFFFAOYSA-N
XLogP3.08
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline (CID 135409793) is 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(N(C)C)cc3)nn12.
What is the InChIKey of 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline?
The InChIKey is KYKFWXJBEABAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-4-5-6-14-21-17-15(19-11-20-17)18-22-16(23-25(14)18)12-7-9-13(10-8-12)24(2)3/h7-11H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline?
4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline has a molecular weight of 335.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-1H-[1,2,4]triazolo[5,1-f]purin-8-yl)-N,N-dimethylaniline is sourced from PubChem (CID 135409793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).