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

C18H15Cl3F3N5 — CID 10183325

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

5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10183325) has the molecular formula C18H15Cl3F3N5 and a molecular weight of 464.71 g/mol. Its IUPAC name is 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 10183325
• Molecular Formula: C18H15Cl3F3N5
• Molecular Weight: 464.71 g/mol
• Exact Mass: 463.03
• IUPAC Name: 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• SMILES: C=C(C)CN(CC)c1c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)nc2ncnn12
• InChI: InChI=1S/C18H15Cl3F3N5/c1-4-28(7-9(2)3)16-14(15(21)27-17-25-8-26-29(16)17)13-11(19)5-10(6-12(13)20)18(22,23)24/h5-6,8H,2,4,7H2,1,3H3
• InChIKey: BPOFWMGDRRRSNN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 10183325) is 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C(C)CN(CC)c1c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)nc2ncnn12.

What is the InChIKey of 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is BPOFWMGDRRRSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3F3N5/c1-4-28(7-9(2)3)16-14(15(21)27-17-25-8-26-29(16)17)13-11(19)5-10(6-12(13)20)18(22,23)24/h5-6,8H,2,4,7H2,1,3H3.

What are the key properties of 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 464.71 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 10183325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).