5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline

C11H8ClN5 — CID 43628645

IUPAC5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nnc2ncccn12
InChIInChI=1S/C11H8ClN5/c12-7-2-3-8(9(13)6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2
InChIKeyVUBUQSKLWGDIMN-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.03
Rot. Bonds1

About 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline

5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (PubChem CID 43628645) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
PubChem CID43628645
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESNc1cc(Cl)ccc1-c1nnc2ncccn12
InChIInChI=1S/C11H8ClN5/c12-7-2-3-8(9(13)6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2
InChIKeyVUBUQSKLWGDIMN-UHFFFAOYSA-N
XLogP2.03
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The IUPAC name of 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (CID 43628645) is 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.
What is the SMILES notation for 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The canonical SMILES for 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is Nc1cc(Cl)ccc1-c1nnc2ncccn12.
What is the InChIKey of 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The InChIKey is VUBUQSKLWGDIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-7-2-3-8(9(13)6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2.
What are the key properties of 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline has a molecular weight of 245.67 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is sourced from PubChem (CID 43628645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).