7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C12H16BrN5 — CID 155252396

IUPAC7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)CN(Cc2cc(Br)n3ncnc(N)c23)C1
InChIInChI=1S/C12H16BrN5/c1-12(2)5-17(6-12)4-8-3-9(13)18-10(8)11(14)15-7-16-18/h3,7H,4-6H2,1-2H3,(H2,14,15,16)
InChIKeyIJVZRXPNIKKUEF-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.92
Rot. Bonds2

About 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155252396) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155252396
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)CN(Cc2cc(Br)n3ncnc(N)c23)C1
InChIInChI=1S/C12H16BrN5/c1-12(2)5-17(6-12)4-8-3-9(13)18-10(8)11(14)15-7-16-18/h3,7H,4-6H2,1-2H3,(H2,14,15,16)
InChIKeyIJVZRXPNIKKUEF-UHFFFAOYSA-N
XLogP1.92
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 155252396) is 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(C)CN(Cc2cc(Br)n3ncnc(N)c23)C1.
What is the InChIKey of 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IJVZRXPNIKKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-12(2)5-17(6-12)4-8-3-9(13)18-10(8)11(14)15-7-16-18/h3,7H,4-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 310.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155252396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).