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

C17H16Cl2FN5 — CID 90733245

IUPAC5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(CCc2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C17H16Cl2FN5/c1-10(2)8-21-16-12(15(19)24-17-22-9-23-25(16)17)7-6-11-13(18)4-3-5-14(11)20/h3-5,9,21H,1,6-8H2,2H3
InChIKeyXLQIQKDGIWHFPH-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.34
Rot. Bonds6

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

5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90733245) has the molecular formula C17H16Cl2FN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID90733245
Molecular FormulaC17H16Cl2FN5
Molecular Weight380.25 g/mol
Exact Mass379.08
IUPAC Name5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(CCc2c(F)cccc2Cl)c(Cl)nc2ncnn12
InChIInChI=1S/C17H16Cl2FN5/c1-10(2)8-21-16-12(15(19)24-17-22-9-23-25(16)17)7-6-11-13(18)4-3-5-14(11)20/h3-5,9,21H,1,6-8H2,2H3
InChIKeyXLQIQKDGIWHFPH-UHFFFAOYSA-N
XLogP4.34
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 90733245) is 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C(C)CNc1c(CCc2c(F)cccc2Cl)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XLQIQKDGIWHFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN5/c1-10(2)8-21-16-12(15(19)24-17-22-9-23-25(16)17)7-6-11-13(18)4-3-5-14(11)20/h3-5,9,21H,1,6-8H2,2H3.
What are the key properties of 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 380.25 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90733245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).