3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide

C12H12Br2N4O2S — CID 3474655

IUPAC3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C12H12Br2N4O2S/c1-6-15-16-12(21-3)18(6)17-11(19)8-4-7(13)5-9(14)10(8)20-2/h4-5H,1-3H3,(H,17,19)
InChIKeyYHRJPXWQFQCTTE-UHFFFAOYSA-N
MW436.13 g/mol
LogP3.23
Rot. Bonds4

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

3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 3474655) has the molecular formula C12H12Br2N4O2S and a molecular weight of 436.13 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
PubChem CID3474655
Molecular FormulaC12H12Br2N4O2S
Molecular Weight436.13 g/mol
Exact Mass433.90
IUPAC Name3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C12H12Br2N4O2S/c1-6-15-16-12(21-3)18(6)17-11(19)8-4-7(13)5-9(14)10(8)20-2/h4-5H,1-3H3,(H,17,19)
InChIKeyYHRJPXWQFQCTTE-UHFFFAOYSA-N
XLogP3.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.13
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide (CID 3474655) is 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide is COc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SC.
What is the InChIKey of 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is YHRJPXWQFQCTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O2S/c1-6-15-16-12(21-3)18(6)17-11(19)8-4-7(13)5-9(14)10(8)20-2/h4-5H,1-3H3,(H,17,19).
What are the key properties of 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide?
3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 436.13 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3474655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).