2-chloro-1H-[1,2,4]triazolo[5,1-f]purine

C6H3ClN6 — CID 135468174

IUPAC2-chloro-1H-[1,2,4]triazolo[5,1-f]purine
SMILESClc1nc2ncn3ncnc3c2[nH]1
InChIInChI=1S/C6H3ClN6/c7-6-11-3-4(12-6)9-2-13-5(3)8-1-10-13/h1-2H,(H,11,12)
InChIKeyUSXALPFVQROSIO-UHFFFAOYSA-N
MW194.59 g/mol
LogP0.65
Rot. Bonds

About 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine

2-chloro-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135468174) has the molecular formula C6H3ClN6 and a molecular weight of 194.59 g/mol. Its IUPAC name is 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name2-chloro-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135468174
Molecular FormulaC6H3ClN6
Molecular Weight194.59 g/mol
Exact Mass194.01
IUPAC Name2-chloro-1H-[1,2,4]triazolo[5,1-f]purine
SMILESClc1nc2ncn3ncnc3c2[nH]1
InChIInChI=1S/C6H3ClN6/c7-6-11-3-4(12-6)9-2-13-5(3)8-1-10-13/h1-2H,(H,11,12)
InChIKeyUSXALPFVQROSIO-UHFFFAOYSA-N
XLogP0.65
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.59
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine (CID 135468174) is 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine is Clc1nc2ncn3ncnc3c2[nH]1.
What is the InChIKey of 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is USXALPFVQROSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN6/c7-6-11-3-4(12-6)9-2-13-5(3)8-1-10-13/h1-2H,(H,11,12).
What are the key properties of 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine?
2-chloro-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 194.59 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135468174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).