1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole

C11H10F2N4O2S — CID 121154928

IUPAC1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C11H10F2N4O2S/c12-10-2-1-9(5-11(10)13)20(18,19)16-6-8(7-16)17-4-3-14-15-17/h1-5,8H,6-7H2
InChIKeyCBVBVSQSGJVETQ-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.80
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole

1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 121154928) has the molecular formula C11H10F2N4O2S and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
PubChem CID121154928
Molecular FormulaC11H10F2N4O2S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C11H10F2N4O2S/c12-10-2-1-9(5-11(10)13)20(18,19)16-6-8(7-16)17-4-3-14-15-17/h1-5,8H,6-7H2
InChIKeyCBVBVSQSGJVETQ-UHFFFAOYSA-N
XLogP0.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
CID 121154938
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
1-(3-fluorophenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151444
1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121151092
1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
CID 121154922
1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylazetidin-3-yl]triazole
CID 121154969
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
7-[3-(triazol-1-yl)piperidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 167926768
1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole
CID 121154926
1-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 99877483
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987995

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole (CID 121154928) is 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole is O=S(=O)(c1ccc(F)c(F)c1)N1CC(n2ccnn2)C1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is CBVBVSQSGJVETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2S/c12-10-2-1-9(5-11(10)13)20(18,19)16-6-8(7-16)17-4-3-14-15-17/h1-5,8H,6-7H2.
What are the key properties of 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole?
1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 300.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 121154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).