3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole

C15H18F2N4O2S — CID 155882025

IUPAC3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCC1CCCN1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N4O2S/c1-20-10-18-19-15(20)5-4-13-3-2-6-21(13)24(22,23)14-8-11(16)7-12(17)9-14/h7-10,13H,2-6H2,1H3
InChIKeyKTUHUZVDSRVGCM-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.88
Rot. Bonds5

About 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole

3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole (PubChem CID 155882025) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole
PubChem CID155882025
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCC1CCCN1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N4O2S/c1-20-10-18-19-15(20)5-4-13-3-2-6-21(13)24(22,23)14-8-11(16)7-12(17)9-14/h7-10,13H,2-6H2,1H3
InChIKeyKTUHUZVDSRVGCM-UHFFFAOYSA-N
XLogP1.88
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,5-difluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574533
4-cyclopropyl-3-[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]ethyl]-1,2,4-triazole
CID 155882088
4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole
CID 155882083
3-[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]ethyl]-4-(cyclopropylmethyl)-1,2,4-triazole
CID 155882090
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
2-[1-(3-amino-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 63321689
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
[1-(3-amino-5-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 63321960
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991049
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole (CID 155882025) is 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CCC1CCCN1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is KTUHUZVDSRVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-20-10-18-19-15(20)5-4-13-3-2-6-21(13)24(22,23)14-8-11(16)7-12(17)9-14/h7-10,13H,2-6H2,1H3.
What are the key properties of 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole?
3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 356.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 155882025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).