8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C17H12ClFN6 — CID 142426973

IUPAC8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(Cl)n1
InChIInChI=1S/C17H12ClFN6/c1-9-6-11(7-13(18)22-9)14-15(10-2-4-12(19)5-3-10)23-17(20)25-8-21-24-16(14)25/h2-8H,1H3,(H2,20,23)
InChIKeyXFHWLSWRPMZDRV-UHFFFAOYSA-N
MW354.78 g/mol
LogP3.54
Rot. Bonds2

About 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142426973) has the molecular formula C17H12ClFN6 and a molecular weight of 354.78 g/mol. Its IUPAC name is 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142426973
Molecular FormulaC17H12ClFN6
Molecular Weight354.78 g/mol
Exact Mass354.08
IUPAC Name8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(Cl)n1
InChIInChI=1S/C17H12ClFN6/c1-9-6-11(7-13(18)22-9)14-15(10-2-4-12(19)5-3-10)23-17(20)25-8-21-24-16(14)25/h2-8H,1H3,(H2,20,23)
InChIKeyXFHWLSWRPMZDRV-UHFFFAOYSA-N
XLogP3.54
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142426973) is 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(Cl)n1.
What is the InChIKey of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is XFHWLSWRPMZDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6/c1-9-6-11(7-13(18)22-9)14-15(10-2-4-12(19)5-3-10)23-17(20)25-8-21-24-16(14)25/h2-8H,1H3,(H2,20,23).
What are the key properties of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 354.78 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142426973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).