3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

C17H19BrF2N4O2S — CID 59138060

IUPAC3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(Cn2nnc(CSC3=NOC(C)(C)C3)c2C(F)(F)Br)cc1
InChIInChI=1S/C17H19BrF2N4O2S/c1-16(2)8-14(22-26-16)27-10-13-15(17(18,19)20)24(23-21-13)9-11-4-6-12(25-3)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyXRFIMYNQULPFMR-UHFFFAOYSA-N
MW461.33 g/mol
LogP4.52
Rot. Bonds6

About 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59138060) has the molecular formula C17H19BrF2N4O2S and a molecular weight of 461.33 g/mol. Its IUPAC name is 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59138060
Molecular FormulaC17H19BrF2N4O2S
Molecular Weight461.33 g/mol
Exact Mass460.04
IUPAC Name3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(Cn2nnc(CSC3=NOC(C)(C)C3)c2C(F)(F)Br)cc1
InChIInChI=1S/C17H19BrF2N4O2S/c1-16(2)8-14(22-26-16)27-10-13-15(17(18,19)20)24(23-21-13)9-11-4-6-12(25-3)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyXRFIMYNQULPFMR-UHFFFAOYSA-N
XLogP4.52
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.52
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]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59138060) is 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is COc1ccc(Cn2nnc(CSC3=NOC(C)(C)C3)c2C(F)(F)Br)cc1.
What is the InChIKey of 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is XRFIMYNQULPFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O2S/c1-16(2)8-14(22-26-16)27-10-13-15(17(18,19)20)24(23-21-13)9-11-4-6-12(25-3)7-5-11/h4-7H,8-10H2,1-3H3.
What are the key properties of 3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 461.33 g/mol, XLogP of 4.52, 6 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]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59138060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).