methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate

C8H9FN4O5S — CID 168714000

IUPACmethyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CC(S(=O)(=O)F)CC2=O)n[nH]1
InChIInChI=1S/C8H9FN4O5S/c1-18-7(15)6-10-8(12-11-6)13-3-4(2-5(13)14)19(9,16)17/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyASNCUQGIFIIZGX-UHFFFAOYSA-N
MW292.25 g/mol
LogP-1.00
Rot. Bonds3

About methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate

methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 168714000) has the molecular formula C8H9FN4O5S and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID168714000
Molecular FormulaC8H9FN4O5S
Molecular Weight292.25 g/mol
Exact Mass292.03
IUPAC Namemethyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CC(S(=O)(=O)F)CC2=O)n[nH]1
InChIInChI=1S/C8H9FN4O5S/c1-18-7(15)6-10-8(12-11-6)13-3-4(2-5(13)14)19(9,16)17/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyASNCUQGIFIIZGX-UHFFFAOYSA-N
XLogP-1.00
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714654
methyl 5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)furan-2-carboxylate
CID 168713987
ethyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168696251
methyl 2-[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 168713908
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713921
ethyl 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168704934
1-(4-amino-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714641
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
1-(4-amino-6-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714658
5-oxo-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-sulfonamide
CID 168719652
4-ethyl-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 168713811
5-oxo-1-(1,2,4-triazin-3-yl)pyrrolidine-3-sulfonyl fluoride
CID 168716296

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate (CID 168714000) is methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(N2CC(S(=O)(=O)F)CC2=O)n[nH]1.
What is the InChIKey of methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is ASNCUQGIFIIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O5S/c1-18-7(15)6-10-8(12-11-6)13-3-4(2-5(13)14)19(9,16)17/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate?
methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 292.25 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 168714000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).