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

C13H11BrF4N4O2S — CID 5253633

IUPAC5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCCSc1nnc(C(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H11BrF4N4O2S/c1-2-25-13-20-19-10(9(15)16)22(13)21-11(23)7-5-6(14)3-4-8(7)24-12(17)18/h3-5,9,12H,2H2,1H3,(H,21,23)
InChIKeyJJWJYQBKAPZFFD-UHFFFAOYSA-N
MW443.22 g/mol
LogP4.08
Rot. Bonds7

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

5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 5253633) has the molecular formula C13H11BrF4N4O2S and a molecular weight of 443.22 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID5253633
Molecular FormulaC13H11BrF4N4O2S
Molecular Weight443.22 g/mol
Exact Mass441.97
IUPAC Name5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCCSc1nnc(C(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H11BrF4N4O2S/c1-2-25-13-20-19-10(9(15)16)22(13)21-11(23)7-5-6(14)3-4-8(7)24-12(17)18/h3-5,9,12H,2H2,1H3,(H,21,23)
InChIKeyJJWJYQBKAPZFFD-UHFFFAOYSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-(difluoromethoxy)-N-[3-(ethylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]benzamide
CID 3461283
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
N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 18205971
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
3,5-dibromo-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
CID 3410955
3,5-dibromo-2-methoxy-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
CID 3474655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide (CID 5253633) is 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide is CCSc1nnc(C(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide?
The InChIKey is JJWJYQBKAPZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF4N4O2S/c1-2-25-13-20-19-10(9(15)16)22(13)21-11(23)7-5-6(14)3-4-8(7)24-12(17)18/h3-5,9,12H,2H2,1H3,(H,21,23).
What are the key properties of 5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide?
5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide has a molecular weight of 443.22 g/mol, XLogP of 4.08, 7 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-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 5253633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).