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

C18H15F2IN4O — CID 5240512

IUPAC7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C18H15F2IN4O/c19-17(20)26-16-4-2-1-3-13(16)15-9-14(11-5-7-12(21)8-6-11)24-18-22-10-23-25(15)18/h1-8,10,14-15,17H,9H2,(H,22,23,24)
InChIKeyPSPJSMXRHYUDDD-UHFFFAOYSA-N
MW468.25 g/mol
LogP4.63
Rot. Bonds4

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

7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5240512) has the molecular formula C18H15F2IN4O and a molecular weight of 468.25 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5240512
Molecular FormulaC18H15F2IN4O
Molecular Weight468.25 g/mol
Exact Mass468.03
IUPAC Name7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C18H15F2IN4O/c19-17(20)26-16-4-2-1-3-13(16)15-9-14(11-5-7-12(21)8-6-11)24-18-22-10-23-25(15)18/h1-8,10,14-15,17H,9H2,(H,22,23,24)
InChIKeyPSPJSMXRHYUDDD-UHFFFAOYSA-N
XLogP4.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5240512) is 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccccc1C1CC(c2ccc(I)cc2)Nc2ncnn21.
What is the InChIKey of 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PSPJSMXRHYUDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2IN4O/c19-17(20)26-16-4-2-1-3-13(16)15-9-14(11-5-7-12(21)8-6-11)24-18-22-10-23-25(15)18/h1-8,10,14-15,17H,9H2,(H,22,23,24).
What are the key properties of 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 468.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5240512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).