N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H13F3N8 — CID 133475360

About N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133475360) has the molecular formula C16H13F3N8 and a molecular weight of 374.33 g/mol. Its IUPAC name is N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 133475360
• Molecular Formula: C16H13F3N8
• Molecular Weight: 374.33 g/mol
• Exact Mass: 374.12
• IUPAC Name: N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: FC(F)(F)c1nnc2ccc(NCCc3nc(-c4ccccc4)n[nH]3)nn12
• InChI: InChI=1S/C16H13F3N8/c17-16(18,19)15-25-23-13-7-6-11(26-27(13)15)20-9-8-12-21-14(24-22-12)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,26)(H,21,22,24)
• InChIKey: QPNVPQUQIBIXAU-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.33
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133475360) is N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3nc(-c4ccccc4)n[nH]3)nn12.

What is the InChIKey of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is QPNVPQUQIBIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N8/c17-16(18,19)15-25-23-13-7-6-11(26-27(13)15)20-9-8-12-21-14(24-22-12)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,26)(H,21,22,24).

What are the key properties of N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 374.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133475360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).