5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide

C12H8BrF5N4O2S — CID 4866495

IUPAC5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H8BrF5N4O2S/c1-25-11-20-19-9(12(16,17)18)22(11)21-8(23)6-4-5(13)2-3-7(6)24-10(14)15/h2-4,10H,1H3,(H,21,23)
InChIKeyBGJZVDHTSHHZPH-UHFFFAOYSA-N
MW447.18 g/mol
LogP3.77
Rot. Bonds5

About 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide

5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 4866495) has the molecular formula C12H8BrF5N4O2S and a molecular weight of 447.18 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
PubChem CID4866495
Molecular FormulaC12H8BrF5N4O2S
Molecular Weight447.18 g/mol
Exact Mass445.95
IUPAC Name5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H8BrF5N4O2S/c1-25-11-20-19-9(12(16,17)18)22(11)21-8(23)6-4-5(13)2-3-7(6)24-10(14)15/h2-4,10H,1H3,(H,21,23)
InChIKeyBGJZVDHTSHHZPH-UHFFFAOYSA-N
XLogP3.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (CID 4866495) is 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is CSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is BGJZVDHTSHHZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF5N4O2S/c1-25-11-20-19-9(12(16,17)18)22(11)21-8(23)6-4-5(13)2-3-7(6)24-10(14)15/h2-4,10H,1H3,(H,21,23).
What are the key properties of 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 447.18 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 4866495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).