CAS 1770840-43-1

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine

2.1.2 InChI

InChI=1S/C6H5IN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)

2.1.3 InChI Key

ZEBGLCLVPCOXIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C2C(=NC=NN2C(=C1)I)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1770840-43-1

2. 4-amino-7-iodopyrrolo[2,1-f][1,2,4]triazine

3. Mfcd21607515

4. 4-amino-7-iodopyrrolo(2,1-f)(1,2,4)triazine

5. Schembl15740086

6. Amy19201

7. Bcp31939

8. Zb1792

9. Akos037621629

10. At16851

11. Ac-31300

12. Bs-43269

13. Sy269076

14. Db-114087

15. Cs-0114148

16. I1139

17. 7-iodopyrrole[2,1-f][1,2,4]triazin-4-amine

18. A935572

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₆H₅IN₄
Molecular Weight	260.04 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	259.95589 g/mol
Monoisotopic Mass	259.95589 g/mol
Topological Polar Surface Area	56.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
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

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