5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C17H13ClF5N5 — CID 15435422

IUPAC5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CN(CC)c1c(-c2c(F)c(F)c(F)c(F)c2F)c(Cl)nc2ncnn12
InChIInChI=1S/C17H13ClF5N5/c1-4-27(5-7(2)3)16-9(15(18)26-17-24-6-25-28(16)17)8-10(19)12(21)14(23)13(22)11(8)20/h6H,2,4-5H2,1,3H3
InChIKeyJJSGOVIYAMOZFS-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.54
Rot. Bonds5

About 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 15435422) has the molecular formula C17H13ClF5N5 and a molecular weight of 417.77 g/mol. Its IUPAC name is 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID15435422
Molecular FormulaC17H13ClF5N5
Molecular Weight417.77 g/mol
Exact Mass417.08
IUPAC Name5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CN(CC)c1c(-c2c(F)c(F)c(F)c(F)c2F)c(Cl)nc2ncnn12
InChIInChI=1S/C17H13ClF5N5/c1-4-27(5-7(2)3)16-9(15(18)26-17-24-6-25-28(16)17)8-10(19)12(21)14(23)13(22)11(8)20/h6H,2,4-5H2,1,3H3
InChIKeyJJSGOVIYAMOZFS-UHFFFAOYSA-N
XLogP4.54
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 15435422) is 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C(C)CN(CC)c1c(-c2c(F)c(F)c(F)c(F)c2F)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JJSGOVIYAMOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N5/c1-4-27(5-7(2)3)16-9(15(18)26-17-24-6-25-28(16)17)8-10(19)12(21)14(23)13(22)11(8)20/h6H,2,4-5H2,1,3H3.
What are the key properties of 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 417.77 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-N-(2-methylprop-2-enyl)-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 15435422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).