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

C13H13BrF2N4O2S — CID 3461283

IUPAC5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H13BrF2N4O2S/c1-3-23-13-18-17-7(2)20(13)19-11(21)9-6-8(14)4-5-10(9)22-12(15)16/h4-6,12H,3H2,1-2H3,(H,19,21)
InChIKeyUEWUFEGLHREEQY-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.45
Rot. Bonds6

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

5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 3461283) has the molecular formula C13H13BrF2N4O2S and a molecular weight of 407.24 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide
PubChem CID3461283
Molecular FormulaC13H13BrF2N4O2S
Molecular Weight407.24 g/mol
Exact Mass405.99
IUPAC Name5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H13BrF2N4O2S/c1-3-23-13-18-17-7(2)20(13)19-11(21)9-6-8(14)4-5-10(9)22-12(15)16/h4-6,12H,3H2,1-2H3,(H,19,21)
InChIKeyUEWUFEGLHREEQY-UHFFFAOYSA-N
XLogP3.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-(difluoromethoxy)-N-[3-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 3461349
5-bromo-2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
CID 4866495
2-(difluoromethoxy)-N-[3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 4868046
5-bromo-2-(difluoromethoxy)-N-[3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 5243708
5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 5253633
N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 18205971
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618659
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2,6-dimethoxybenzamide
CID 952406
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
CID 952471
N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxy-3-methylbenzamide
CID 952624
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 3301942
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
CID 3384737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide (CID 3461283) is 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide is CCSc1nnc(C)n1NC(=O)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is UEWUFEGLHREEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4O2S/c1-3-23-13-18-17-7(2)20(13)19-11(21)9-6-8(14)4-5-10(9)22-12(15)16/h4-6,12H,3H2,1-2H3,(H,19,21).
What are the key properties of 5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide?
5-bromo-2-(difluoromethoxy)-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 407.24 g/mol, XLogP of 3.45, 6 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-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3461283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).