4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole

C14H17FN4O3S — CID 166339212

IUPAC4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole
SMILESCCOc1ccc(-c2cn(C3CN(S(C)(=O)=O)C3)nn2)cc1F
InChIInChI=1S/C14H17FN4O3S/c1-3-22-14-5-4-10(6-12(14)15)13-9-19(17-16-13)11-7-18(8-11)23(2,20)21/h4-6,9,11H,3,7-8H2,1-2H3
InChIKeyISSPJTCDJISOOF-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.30
Rot. Bonds5

About 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole

4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole (PubChem CID 166339212) has the molecular formula C14H17FN4O3S and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole.

Molecular Properties

Compound Name4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole
PubChem CID166339212
Molecular FormulaC14H17FN4O3S
Molecular Weight340.38 g/mol
Exact Mass340.10
IUPAC Name4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole
SMILESCCOc1ccc(-c2cn(C3CN(S(C)(=O)=O)C3)nn2)cc1F
InChIInChI=1S/C14H17FN4O3S/c1-3-22-14-5-4-10(6-12(14)15)13-9-19(17-16-13)11-7-18(8-11)23(2,20)21/h4-6,9,11H,3,7-8H2,1-2H3
InChIKeyISSPJTCDJISOOF-UHFFFAOYSA-N
XLogP1.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
CID 166339209
1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
CID 99987062
1-cyclopropyl-4-(3-fluoro-4-propan-2-ylphenyl)triazole
CID 166088183
tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166347435
2-[4-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]acetic acid
CID 82303646
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
4-cyclopropyl-1-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190765
propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate
CID 175021243
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 91624928
6-(4-ethoxy-3-fluorophenyl)imidazo[1,2-b]pyridazine
CID 116854261
4-[4-(4-fluorophenyl)imidazol-1-yl]-1-methylsulfonylpiperidine
CID 155674763
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole?
The IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole (CID 166339212) is 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole.
What is the SMILES notation for 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole?
The canonical SMILES for 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole is CCOc1ccc(-c2cn(C3CN(S(C)(=O)=O)C3)nn2)cc1F.
What is the InChIKey of 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole?
The InChIKey is ISSPJTCDJISOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3S/c1-3-22-14-5-4-10(6-12(14)15)13-9-19(17-16-13)11-7-18(8-11)23(2,20)21/h4-6,9,11H,3,7-8H2,1-2H3.
What are the key properties of 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole?
4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole has a molecular weight of 340.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole is sourced from PubChem (CID 166339212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).