6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C12H17BrN6O2S — CID 163274944

IUPAC6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1c(Br)cn2ncnc(N3CC(CCNS(N)(=O)=O)C3)c12
InChIInChI=1S/C12H17BrN6O2S/c1-8-10(13)6-19-11(8)12(15-7-16-19)18-4-9(5-18)2-3-17-22(14,20)21/h6-7,9,17H,2-5H2,1H3,(H2,14,20,21)
InChIKeyUBPCBJBOEXYXFP-UHFFFAOYSA-N
MW389.28 g/mol
LogP0.42
Rot. Bonds5

About 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163274944) has the molecular formula C12H17BrN6O2S and a molecular weight of 389.28 g/mol. Its IUPAC name is 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID163274944
Molecular FormulaC12H17BrN6O2S
Molecular Weight389.28 g/mol
Exact Mass388.03
IUPAC Name6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1c(Br)cn2ncnc(N3CC(CCNS(N)(=O)=O)C3)c12
InChIInChI=1S/C12H17BrN6O2S/c1-8-10(13)6-19-11(8)12(15-7-16-19)18-4-9(5-18)2-3-17-22(14,20)21/h6-7,9,17H,2-5H2,1H3,(H2,14,20,21)
InChIKeyUBPCBJBOEXYXFP-UHFFFAOYSA-N
XLogP0.42
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163274944) is 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1c(Br)cn2ncnc(N3CC(CCNS(N)(=O)=O)C3)c12.
What is the InChIKey of 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is UBPCBJBOEXYXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O2S/c1-8-10(13)6-19-11(8)12(15-7-16-19)18-4-9(5-18)2-3-17-22(14,20)21/h6-7,9,17H,2-5H2,1H3,(H2,14,20,21).
What are the key properties of 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 389.28 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163274944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).