1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole

C12H13FN4O2S — CID 121154926

IUPAC1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole
SMILESO=S(=O)(Cc1cccc(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13FN4O2S/c13-11-3-1-2-10(6-11)9-20(18,19)16-7-12(8-16)17-5-4-14-15-17/h1-6,12H,7-9H2
InChIKeyRPSNECVAZVDPNX-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.80
Rot. Bonds4

About 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole

1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole (PubChem CID 121154926) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole
PubChem CID121154926
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole
SMILESO=S(=O)(Cc1cccc(F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13FN4O2S/c13-11-3-1-2-10(6-11)9-20(18,19)16-7-12(8-16)17-5-4-14-15-17/h1-6,12H,7-9H2
InChIKeyRPSNECVAZVDPNX-UHFFFAOYSA-N
XLogP0.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178833
1-(3-fluorophenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151444
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
CID 121154928
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
CID 71805609
2-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]methyl]-6-methylpyridine
CID 71032554

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole?
The IUPAC name of 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole (CID 121154926) is 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole is O=S(=O)(Cc1cccc(F)c1)N1CC(n2ccnn2)C1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole?
The InChIKey is RPSNECVAZVDPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-11-3-1-2-10(6-11)9-20(18,19)16-7-12(8-16)17-5-4-14-15-17/h1-6,12H,7-9H2.
What are the key properties of 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole?
1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole has a molecular weight of 296.33 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazole is sourced from PubChem (CID 121154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).