5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride

C12H11FN4O3S — CID 168715480

IUPAC5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H11FN4O3S/c13-21(19,20)11-5-12(18)16(6-11)9-1-3-10(4-2-9)17-8-14-7-15-17/h1-4,7-8,11H,5-6H2
InChIKeyOQNPAFYIXUQHTG-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.67
Rot. Bonds3

About 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride

5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride (PubChem CID 168715480) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride
PubChem CID168715480
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H11FN4O3S/c13-21(19,20)11-5-12(18)16(6-11)9-1-3-10(4-2-9)17-8-14-7-15-17/h1-4,7-8,11H,5-6H2
InChIKeyOQNPAFYIXUQHTG-UHFFFAOYSA-N
XLogP0.67
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-2-one
CID 168700637
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(6-iodo-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715519
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715505
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
5-oxo-1-pyrimidin-4-ylpyrrolidine-3-sulfonyl fluoride
CID 168716305
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride (CID 168715480) is 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1ccc(-n2cncn2)cc1.
What is the InChIKey of 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride?
The InChIKey is OQNPAFYIXUQHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c13-21(19,20)11-5-12(18)16(6-11)9-1-3-10(4-2-9)17-8-14-7-15-17/h1-4,7-8,11H,5-6H2.
What are the key properties of 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride?
5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride has a molecular weight of 310.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).