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

C16H15ClN6 — CID 135405211

IUPAC5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C16H15ClN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
InChIKeyYXDMIGODCMWMTD-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.66
Rot. Bonds4

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

5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135405211) has the molecular formula C16H15ClN6 and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135405211
Molecular FormulaC16H15ClN6
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C16H15ClN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
InChIKeyYXDMIGODCMWMTD-UHFFFAOYSA-N
XLogP3.66
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.66
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-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135405211) is 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is YXDMIGODCMWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19).
What are the key properties of 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 326.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135405211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).