3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol

C11H10BrClN4O3S — CID 154855349

IUPAC3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol
SMILESO=S(=O)(c1cn[nH]n1)N1CC(O)(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClN4O3S/c12-7-1-2-8(9(13)3-7)11(18)5-17(6-11)21(19,20)10-4-14-16-15-10/h1-4,18H,5-6H2,(H,14,15,16)
InChIKeyCPIQNCIGGAYRQV-UHFFFAOYSA-N
MW393.65 g/mol
LogP1.11
Rot. Bonds3

About 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol

3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol (PubChem CID 154855349) has the molecular formula C11H10BrClN4O3S and a molecular weight of 393.65 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol
PubChem CID154855349
Molecular FormulaC11H10BrClN4O3S
Molecular Weight393.65 g/mol
Exact Mass391.93
IUPAC Name3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol
SMILESO=S(=O)(c1cn[nH]n1)N1CC(O)(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClN4O3S/c12-7-1-2-8(9(13)3-7)11(18)5-17(6-11)21(19,20)10-4-14-16-15-10/h1-4,18H,5-6H2,(H,14,15,16)
InChIKeyCPIQNCIGGAYRQV-UHFFFAOYSA-N
XLogP1.11
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2H-triazol-4-ylsulfonyl)piperazine
CID 175278597
4-(4-bromo-2-chlorophenyl)-2H-triazole
CID 166607651
[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150829
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
CID 80675496
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
1-(2,4-dimethylphenyl)sulfonyl-3-(2H-triazol-4-yl)piperidin-3-ol
CID 167810469
1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylazetidin-3-ol
CID 106606344
N-[2-[1-(4-bromo-2-chlorophenyl)cyclopropyl]ethyl]acetamide
CID 171633740
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62040495

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol (CID 154855349) is 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol is O=S(=O)(c1cn[nH]n1)N1CC(O)(c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol?
The InChIKey is CPIQNCIGGAYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O3S/c12-7-1-2-8(9(13)3-7)11(18)5-17(6-11)21(19,20)10-4-14-16-15-10/h1-4,18H,5-6H2,(H,14,15,16).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol?
3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol has a molecular weight of 393.65 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-ol is sourced from PubChem (CID 154855349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).