7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15F2N5O3 — CID 4175246

About 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4175246) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 4175246
• Molecular Formula: C18H15F2N5O3
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.11
• IUPAC Name: 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: O=[N+]([O-])c1cccc(C2CC(c3ccccc3OC(F)F)n3ncnc3N2)c1
• InChI: InChI=1S/C18H15F2N5O3/c19-17(20)28-16-7-2-1-6-13(16)15-9-14(23-18-21-10-22-24(15)18)11-4-3-5-12(8-11)25(26)27/h1-8,10,14-15,17H,9H2,(H,21,22,23)
• InChIKey: CAFVHVVRWOIRLF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 95.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4175246) is 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2CC(c3ccccc3OC(F)F)n3ncnc3N2)c1.

What is the InChIKey of 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is CAFVHVVRWOIRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c19-17(20)28-16-7-2-1-6-13(16)15-9-14(23-18-21-10-22-24(15)18)11-4-3-5-12(8-11)25(26)27/h1-8,10,14-15,17H,9H2,(H,21,22,23).

What are the key properties of 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 387.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4175246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).