methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate

C10H6F4N4O4S — CID 53389267

IUPACmethyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21)
InChIKeySZIXXXYRUPCZBK-UHFFFAOYSA-N
MW354.24 g/mol
LogP0.26
Rot. Bonds3

About methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate

methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate (PubChem CID 53389267) has the molecular formula C10H6F4N4O4S and a molecular weight of 354.24 g/mol. Its IUPAC name is methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate
PubChem CID53389267
Molecular FormulaC10H6F4N4O4S
Molecular Weight354.24 g/mol
Exact Mass354.00
IUPAC Namemethyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21)
InChIKeySZIXXXYRUPCZBK-UHFFFAOYSA-N
XLogP0.26
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate (CID 53389267) is methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate is COC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1.
What is the InChIKey of methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate?
The InChIKey is SZIXXXYRUPCZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21).
What are the key properties of methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate?
methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 53389267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).