5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C8H7BrFN3S — CID 146249308

IUPAC5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2cc(F)c(CBr)c12
InChIInChI=1S/C8H7BrFN3S/c1-14-8-7-5(2-9)6(10)3-13(7)12-4-11-8/h3-4H,2H2,1H3
InChIKeyJVLCSDFZJZLALL-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.49
Rot. Bonds2

About 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 146249308) has the molecular formula C8H7BrFN3S and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID146249308
Molecular FormulaC8H7BrFN3S
Molecular Weight276.13 g/mol
Exact Mass274.95
IUPAC Name5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2cc(F)c(CBr)c12
InChIInChI=1S/C8H7BrFN3S/c1-14-8-7-5(2-9)6(10)3-13(7)12-4-11-8/h3-4H,2H2,1H3
InChIKeyJVLCSDFZJZLALL-UHFFFAOYSA-N
XLogP2.49
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 90129427
CID 90129427
CID 156157419
CID 156157419
CID 156157421
CID 156157421
CID 169117858
CID 169117858
CID 169117393
CID 169117393
CID 21031512
CID 21031512
CID 58147840
CID 58147840
CID 59680957
CID 59680957
CID 66712193
CID 66712193
CID 66823051
CID 66823051
CID 89186795
CID 89186795
CID 130116026
CID 130116026

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 146249308) is 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncnn2cc(F)c(CBr)c12.
What is the InChIKey of 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is JVLCSDFZJZLALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN3S/c1-14-8-7-5(2-9)6(10)3-13(7)12-4-11-8/h3-4H,2H2,1H3.
What are the key properties of 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 276.13 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-fluoro-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 146249308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).