N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide

C9H8BrF3N4O2S — CID 156822698

IUPACN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ncnn2c(Br)ccc12
InChIInChI=1S/C9H8BrF3N4O2S/c10-7-2-1-6-8(14-5-15-17(6)7)16-20(18,19)4-3-9(11,12)13/h1-2,5H,3-4H2,(H,14,15,16)
InChIKeyCLZOQXVPPWDLPW-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.19
Rot. Bonds4

About N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide

N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 156822698) has the molecular formula C9H8BrF3N4O2S and a molecular weight of 373.15 g/mol. Its IUPAC name is N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID156822698
Molecular FormulaC9H8BrF3N4O2S
Molecular Weight373.15 g/mol
Exact Mass371.95
IUPAC NameN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ncnn2c(Br)ccc12
InChIInChI=1S/C9H8BrF3N4O2S/c10-7-2-1-6-8(14-5-15-17(6)7)16-20(18,19)4-3-9(11,12)13/h1-2,5H,3-4H2,(H,14,15,16)
InChIKeyCLZOQXVPPWDLPW-UHFFFAOYSA-N
XLogP2.19
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide (CID 156822698) is N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)Nc1ncnn2c(Br)ccc12.
What is the InChIKey of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is CLZOQXVPPWDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N4O2S/c10-7-2-1-6-8(14-5-15-17(6)7)16-20(18,19)4-3-9(11,12)13/h1-2,5H,3-4H2,(H,14,15,16).
What are the key properties of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide?
N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 373.15 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 156822698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).