1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-cyanophenyl)-fluoro-(1,2,4-triazol-1-yl)methyl]benzonitrile

2.1.2 InChI

InChI=1S/C17H10FN5/c18-17(23-12-21-11-22-23,15-5-1-13(9-19)2-6-15)16-7-3-14(10-20)4-8-16/h1-8,11-12H

2.1.3 InChI Key

PZDLRBUQYWMNBR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)(N3C=NC=N3)F

2.2 Other Identifiers

2.2.1 UNII

RCX0IE6EJZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzonitrile, 4,4'-(fluoro-1h-1,2,4-triazol-1-ylmethylene)bis-

2. Cgp 47645

3. Cgp-47645

2.3.2 Depositor-Supplied Synonyms

1. Cgp 47645

2. 143030-47-1

3. Cgp-47645

4. Rcx0ie6ejz

5. Benzonitrile, 4,4'-(fluoro-1h-1,2,4-triazol-1-ylmethylene)bis-

6. Unii-rcx0ie6ejz

7. Leflutrozole [inn]

8. Leflutrozole [who-dd]

9. Chembl225550

10. Schembl6064562

11. Dtxsid80162296

12. 4-[(4-cyanophenyl)-fluoro-(1,2,4-triazol-1-yl)methyl]benzonitrile

13. Cgp 47,645

14. Q27288053

15. 4,4'-(fluoro-1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₀FN₅
Molecular Weight	303.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	303.09202350 g/mol
Monoisotopic Mass	303.09202350 g/mol
Topological Polar Surface Area	78.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	466
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Leflutrozole