2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole

C12H12ClFN4O2S — CID 121178856

IUPAC2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(n2nccn2)C1
InChIInChI=1S/C12H12ClFN4O2S/c13-11-7-10(1-2-12(11)14)21(19,20)17-6-3-9(8-17)18-15-4-5-16-18/h1-2,4-5,7,9H,3,6,8H2
InChIKeyVYNUSCUJJXKOPD-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.71
Rot. Bonds3

About 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole

2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121178856) has the molecular formula C12H12ClFN4O2S and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
PubChem CID121178856
Molecular FormulaC12H12ClFN4O2S
Molecular Weight330.77 g/mol
Exact Mass330.04
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(n2nccn2)C1
InChIInChI=1S/C12H12ClFN4O2S/c13-11-7-10(1-2-12(11)14)21(19,20)17-6-3-9(8-17)18-15-4-5-16-18/h1-2,4-5,7,9H,3,6,8H2
InChIKeyVYNUSCUJJXKOPD-UHFFFAOYSA-N
XLogP1.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
2-[(3R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892345
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892680
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887
3-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxy-6-methoxypyridazine
CID 90639393

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole (CID 121178856) is 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is VYNUSCUJJXKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S/c13-11-7-10(1-2-12(11)14)21(19,20)17-6-3-9(8-17)18-15-4-5-16-18/h1-2,4-5,7,9H,3,6,8H2.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole?
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 330.77 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121178856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).