7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C15H13Cl2FN4 — CID 19361628

IUPAC7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C15H13Cl2FN4/c1-2-3-7-11-13(12-9(16)5-4-6-10(12)18)14(17)21-15-19-8-20-22(11)15/h4-6,8H,2-3,7H2,1H3
InChIKeyJKGXGTPBHBVWDF-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.58
Rot. Bonds4

About 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 19361628) has the molecular formula C15H13Cl2FN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID19361628
Molecular FormulaC15H13Cl2FN4
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C15H13Cl2FN4/c1-2-3-7-11-13(12-9(16)5-4-6-10(12)18)14(17)21-15-19-8-20-22(11)15/h4-6,8H,2-3,7H2,1H3
InChIKeyJKGXGTPBHBVWDF-UHFFFAOYSA-N
XLogP4.58
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 19361628) is 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1c(-c2c(F)cccc2Cl)c(Cl)nc2ncnn12.
What is the InChIKey of 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JKGXGTPBHBVWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN4/c1-2-3-7-11-13(12-9(16)5-4-6-10(12)18)14(17)21-15-19-8-20-22(11)15/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 339.20 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19361628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).