3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole

C13H13BrFN3O — CID 139350029

IUPAC3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(Br)c2)COC1
InChIInChI=1S/C13H13BrFN3O/c1-18-8-16-17-12(18)11(15)13(6-19-7-13)9-3-2-4-10(14)5-9/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1
InChIKeyFFBQYNRMILGKFU-LLVKDONJSA-N
MW326.17 g/mol
LogP2.56
Rot. Bonds3

About 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole

3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (PubChem CID 139350029) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
PubChem CID139350029
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(Br)c2)COC1
InChIInChI=1S/C13H13BrFN3O/c1-18-8-16-17-12(18)11(15)13(6-19-7-13)9-3-2-4-10(14)5-9/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1
InChIKeyFFBQYNRMILGKFU-LLVKDONJSA-N
XLogP2.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
CID 139350437
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869070
4-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 170429899
6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 166628772
2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
CID 170429984
3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164868893
6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510526
6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164868961

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (CID 139350029) is 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1[C@@H](F)C1(c2cccc(Br)c2)COC1.
What is the InChIKey of 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is FFBQYNRMILGKFU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-18-8-16-17-12(18)11(15)13(6-19-7-13)9-3-2-4-10(14)5-9/h2-5,8,11H,6-7H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 326.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 139350029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).