ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate

C5H5BrFN3O2S — CID 156647090

IUPACethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Br)n(SF)n1
InChIInChI=1S/C5H5BrFN3O2S/c1-2-12-4(11)3-8-5(6)10(9-3)13-7/h2H2,1H3
InChIKeyIZUVRPRAHFXYPR-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.60
Rot. Bonds3

About ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate

ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate (PubChem CID 156647090) has the molecular formula C5H5BrFN3O2S and a molecular weight of 270.08 g/mol. Its IUPAC name is ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate
PubChem CID156647090
Molecular FormulaC5H5BrFN3O2S
Molecular Weight270.08 g/mol
Exact Mass268.93
IUPAC Nameethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Br)n(SF)n1
InChIInChI=1S/C5H5BrFN3O2S/c1-2-12-4(11)3-8-5(6)10(9-3)13-7/h2H2,1H3
InChIKeyIZUVRPRAHFXYPR-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate
CID 155576745
ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
CID 142317096
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
ethyl 5-(2-bromo-5-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382372
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 63382254
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 6-methyl-[1,2,4]triazolo[1,5-a]pyridine-2-carboxylate
CID 116989673
ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 103022492
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate (CID 156647090) is ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(Br)n(SF)n1.
What is the InChIKey of ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IZUVRPRAHFXYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrFN3O2S/c1-2-12-4(11)3-8-5(6)10(9-3)13-7/h2H2,1H3.
What are the key properties of ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate?
ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 156647090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).