3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

C13H14Br2N4O2S — CID 3410955

IUPAC3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H14Br2N4O2S/c1-4-22-13-17-16-7(2)19(13)18-12(20)9-5-8(14)6-10(15)11(9)21-3/h5-6H,4H2,1-3H3,(H,18,20)
InChIKeyUGEZDGBXYKEHJS-UHFFFAOYSA-N
MW450.16 g/mol
LogP3.62
Rot. Bonds5

About 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (PubChem CID 3410955) has the molecular formula C13H14Br2N4O2S and a molecular weight of 450.16 g/mol. Its IUPAC name is 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
PubChem CID3410955
Molecular FormulaC13H14Br2N4O2S
Molecular Weight450.16 g/mol
Exact Mass447.92
IUPAC Name3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H14Br2N4O2S/c1-4-22-13-17-16-7(2)19(13)18-12(20)9-5-8(14)6-10(15)11(9)21-3/h5-6H,4H2,1-3H3,(H,18,20)
InChIKeyUGEZDGBXYKEHJS-UHFFFAOYSA-N
XLogP3.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.16
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (CID 3410955) is 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is CCSc1nnc(C)n1NC(=O)c1cc(Br)cc(Br)c1OC.
What is the InChIKey of 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The InChIKey is UGEZDGBXYKEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N4O2S/c1-4-22-13-17-16-7(2)19(13)18-12(20)9-5-8(14)6-10(15)11(9)21-3/h5-6H,4H2,1-3H3,(H,18,20).
What are the key properties of 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide has a molecular weight of 450.16 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is sourced from PubChem (CID 3410955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).