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

C13H10BrF5N4O2S — CID 5243708

IUPAC5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H10BrF5N4O2S/c1-2-26-12-21-20-10(13(17,18)19)23(12)22-9(24)7-5-6(14)3-4-8(7)25-11(15)16/h3-5,11H,2H2,1H3,(H,22,24)
InChIKeyDODKECMOBLPNHU-UHFFFAOYSA-N
MW461.21 g/mol
LogP4.16
Rot. Bonds6

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

5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 5243708) has the molecular formula C13H10BrF5N4O2S and a molecular weight of 461.21 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
PubChem CID5243708
Molecular FormulaC13H10BrF5N4O2S
Molecular Weight461.21 g/mol
Exact Mass459.96
IUPAC Name5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H10BrF5N4O2S/c1-2-26-12-21-20-10(13(17,18)19)23(12)22-9(24)7-5-6(14)3-4-8(7)25-11(15)16/h3-5,11H,2H2,1H3,(H,22,24)
InChIKeyDODKECMOBLPNHU-UHFFFAOYSA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.21
LogP ≤ 54.16
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-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (CID 5243708) is 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is CCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is DODKECMOBLPNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF5N4O2S/c1-2-26-12-21-20-10(13(17,18)19)23(12)22-9(24)7-5-6(14)3-4-8(7)25-11(15)16/h3-5,11H,2H2,1H3,(H,22,24).
What are the key properties of 5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
5-bromo-2-(difluoromethoxy)-N-[3-ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 461.21 g/mol, XLogP of 4.16, 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-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 5243708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).