(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol

C6H5ClN4O — CID 105441391

IUPAC(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol
SMILESOCc1nnc2ncc(Cl)cn12
InChIInChI=1S/C6H5ClN4O/c7-4-1-8-6-10-9-5(3-12)11(6)2-4/h1-2,12H,3H2
InChIKeySZFZKCJZGXSOHT-UHFFFAOYSA-N
MW184.59 g/mol
LogP0.27
Rot. Bonds1

About (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol

(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol (PubChem CID 105441391) has the molecular formula C6H5ClN4O and a molecular weight of 184.59 g/mol. Its IUPAC name is (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol.

Molecular Properties

Compound Name(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol
PubChem CID105441391
Molecular FormulaC6H5ClN4O
Molecular Weight184.59 g/mol
Exact Mass184.02
IUPAC Name(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol
SMILESOCc1nnc2ncc(Cl)cn12
InChIInChI=1S/C6H5ClN4O/c7-4-1-8-6-10-9-5(3-12)11(6)2-4/h1-2,12H,3H2
InChIKeySZFZKCJZGXSOHT-UHFFFAOYSA-N
XLogP0.27
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol?
The IUPAC name of (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol (CID 105441391) is (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol.
What is the SMILES notation for (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol?
The canonical SMILES for (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol is OCc1nnc2ncc(Cl)cn12.
What is the InChIKey of (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol?
The InChIKey is SZFZKCJZGXSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O/c7-4-1-8-6-10-9-5(3-12)11(6)2-4/h1-2,12H,3H2.
What are the key properties of (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol?
(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol has a molecular weight of 184.59 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol is sourced from PubChem (CID 105441391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).