1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole

C12H13FN4O3S — CID 121154938

IUPAC1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
SMILESCOc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1F
InChIInChI=1S/C12H13FN4O3S/c1-20-12-3-2-10(6-11(12)13)21(18,19)16-7-9(8-16)17-5-4-14-15-17/h2-6,9H,7-8H2,1H3
InChIKeyWNSGFRTUWCKBQD-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.67
Rot. Bonds4

About 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole

1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 121154938) has the molecular formula C12H13FN4O3S and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID121154938
Molecular FormulaC12H13FN4O3S
Molecular Weight312.33 g/mol
Exact Mass312.07
IUPAC Name1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
SMILESCOc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1F
InChIInChI=1S/C12H13FN4O3S/c1-20-12-3-2-10(6-11(12)13)21(18,19)16-7-9(8-16)17-5-4-14-15-17/h2-6,9H,7-8H2,1H3
InChIKeyWNSGFRTUWCKBQD-UHFFFAOYSA-N
XLogP0.67
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
CID 121154928
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
1-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 99877483
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583978
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylazetidin-3-yl]triazole
CID 121154969
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-(2,5-dimethoxyphenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151428
1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121151092
1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
CID 121154922
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060926

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole (CID 121154938) is 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole is COc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is WNSGFRTUWCKBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3S/c1-20-12-3-2-10(6-11(12)13)21(18,19)16-7-9(8-16)17-5-4-14-15-17/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole?
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 312.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 121154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).