3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C10H13BrF2N4O3S — CID 59138068

IUPAC3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)Br)n1
InChIInChI=1S/C10H13BrF2N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-8(10(11,12)13)15-17(3)14-6/h4-5H2,1-3H3
InChIKeyWRJKLBCFHNUJCB-UHFFFAOYSA-N
MW387.21 g/mol
LogP1.69
Rot. Bonds3

About 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59138068) has the molecular formula C10H13BrF2N4O3S and a molecular weight of 387.21 g/mol. Its IUPAC name is 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59138068
Molecular FormulaC10H13BrF2N4O3S
Molecular Weight387.21 g/mol
Exact Mass385.99
IUPAC Name3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)Br)n1
InChIInChI=1S/C10H13BrF2N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-8(10(11,12)13)15-17(3)14-6/h4-5H2,1-3H3
InChIKeyWRJKLBCFHNUJCB-UHFFFAOYSA-N
XLogP1.69
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59138068) is 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)Br)n1.
What is the InChIKey of 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is WRJKLBCFHNUJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-8(10(11,12)13)15-17(3)14-6/h4-5H2,1-3H3.
What are the key properties of 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 387.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[bromo(difluoro)methyl]-2-methyltriazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59138068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).