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

C13H13BrFN3O — CID 139350539

IUPAC3-[(R)-[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-/m0/s1
InChIKeyFFBQYNRMILGKFU-NSHDSACASA-N
MW326.17 g/mol
LogP2.56
Rot. Bonds3

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

3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (PubChem CID 139350539) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
PubChem CID139350539
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-[(R)-[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-/m0/s1
InChIKeyFFBQYNRMILGKFU-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (CID 139350539) is 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(R)-[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-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is FFBQYNRMILGKFU-NSHDSACASA-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-/m0/s1.
What are the key properties of 3-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
3-[(R)-[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-[(R)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 139350539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).