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

C12H11BrF2N4O2S — CID 3461349

IUPAC5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
SMILESCSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H11BrF2N4O2S/c1-6-16-17-12(22-2)19(6)18-10(20)8-5-7(13)3-4-9(8)21-11(14)15/h3-5,11H,1-2H3,(H,18,20)
InChIKeyNKZXMHXTJGFMMP-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.06
Rot. Bonds5

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

5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 3461349) has the molecular formula C12H11BrF2N4O2S and a molecular weight of 393.21 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
PubChem CID3461349
Molecular FormulaC12H11BrF2N4O2S
Molecular Weight393.21 g/mol
Exact Mass391.98
IUPAC Name5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
SMILESCSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H11BrF2N4O2S/c1-6-16-17-12(22-2)19(6)18-10(20)8-5-7(13)3-4-9(8)21-11(14)15/h3-5,11H,1-2H3,(H,18,20)
InChIKeyNKZXMHXTJGFMMP-UHFFFAOYSA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.06
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-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide (CID 3461349) is 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide is CSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is NKZXMHXTJGFMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N4O2S/c1-6-16-17-12(22-2)19(6)18-10(20)8-5-7(13)3-4-9(8)21-11(14)15/h3-5,11H,1-2H3,(H,18,20).
What are the key properties of 5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
5-bromo-2-(difluoromethoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 393.21 g/mol, XLogP of 3.06, 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-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3461349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).