4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid

C16H13ClN6O2 — CID 135544018

IUPAC4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C16H13ClN6O2/c17-10-6-4-9(5-7-10)14-21-16-13-15(19-8-18-13)20-11(23(16)22-14)2-1-3-12(24)25/h4-8H,1-3H2,(H,18,19)(H,24,25)
InChIKeyVNYSEWPMOHKCQD-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.73
Rot. Bonds5

About 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid

4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid (PubChem CID 135544018) has the molecular formula C16H13ClN6O2 and a molecular weight of 356.77 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
PubChem CID135544018
Molecular FormulaC16H13ClN6O2
Molecular Weight356.77 g/mol
Exact Mass356.08
IUPAC Name4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C16H13ClN6O2/c17-10-6-4-9(5-7-10)14-21-16-13-15(19-8-18-13)20-11(23(16)22-14)2-1-3-12(24)25/h4-8H,1-3H2,(H,18,19)(H,24,25)
InChIKeyVNYSEWPMOHKCQD-UHFFFAOYSA-N
XLogP2.73
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The IUPAC name of 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid (CID 135544018) is 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid.
What is the SMILES notation for 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The canonical SMILES for 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid is O=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The InChIKey is VNYSEWPMOHKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O2/c17-10-6-4-9(5-7-10)14-21-16-13-15(19-8-18-13)20-11(23(16)22-14)2-1-3-12(24)25/h4-8H,1-3H2,(H,18,19)(H,24,25).
What are the key properties of 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid has a molecular weight of 356.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chlorophenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid is sourced from PubChem (CID 135544018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).