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

C17H11Cl2FN6 — CID 142426970

IUPAC7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(Cl)n1
InChIInChI=1S/C17H11Cl2FN6/c1-8-4-9(5-13(19)23-8)14-15(11-3-2-10(18)6-12(11)20)24-17(21)26-7-22-25-16(14)26/h2-7H,1H3,(H2,21,24)
InChIKeyCGLLDENMCTYBPV-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.19
Rot. Bonds2

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

7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142426970) has the molecular formula C17H11Cl2FN6 and a molecular weight of 389.22 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142426970
Molecular FormulaC17H11Cl2FN6
Molecular Weight389.22 g/mol
Exact Mass388.04
IUPAC Name7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(Cl)n1
InChIInChI=1S/C17H11Cl2FN6/c1-8-4-9(5-13(19)23-8)14-15(11-3-2-10(18)6-12(11)20)24-17(21)26-7-22-25-16(14)26/h2-7H,1H3,(H2,21,24)
InChIKeyCGLLDENMCTYBPV-UHFFFAOYSA-N
XLogP4.19
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.19
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 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142426970) is 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(Cl)n1.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is CGLLDENMCTYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6/c1-8-4-9(5-13(19)23-8)14-15(11-3-2-10(18)6-12(11)20)24-17(21)26-7-22-25-16(14)26/h2-7H,1H3,(H2,21,24).
What are the key properties of 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 389.22 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-8-(2-chloro-6-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142426970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).