5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole

C11H7F2N5 — CID 157013200

IUPAC5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole
SMILESFc1ccc(-c2nc(-n3ccnc3)n[nH]2)cc1F
InChIInChI=1S/C11H7F2N5/c12-8-2-1-7(5-9(8)13)10-15-11(17-16-10)18-4-3-14-6-18/h1-6H,(H,15,16,17)
InChIKeyWLLALJIUCLYCEM-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.94
Rot. Bonds2

About 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole

5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole (PubChem CID 157013200) has the molecular formula C11H7F2N5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole
PubChem CID157013200
Molecular FormulaC11H7F2N5
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole
SMILESFc1ccc(-c2nc(-n3ccnc3)n[nH]2)cc1F
InChIInChI=1S/C11H7F2N5/c12-8-2-1-7(5-9(8)13)10-15-11(17-16-10)18-4-3-14-6-18/h1-6H,(H,15,16,17)
InChIKeyWLLALJIUCLYCEM-UHFFFAOYSA-N
XLogP1.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole (CID 157013200) is 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole is Fc1ccc(-c2nc(-n3ccnc3)n[nH]2)cc1F.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole?
The InChIKey is WLLALJIUCLYCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N5/c12-8-2-1-7(5-9(8)13)10-15-11(17-16-10)18-4-3-14-6-18/h1-6H,(H,15,16,17).
What are the key properties of 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole?
5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole has a molecular weight of 247.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-imidazol-1-yl-1H-1,2,4-triazole is sourced from PubChem (CID 157013200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).