N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H11Br2F3N4OS — CID 4640825

IUPACN-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c(Br)c1
InChIInChI=1S/C13H11Br2F3N4OS/c1-6-3-7(14)10(8(15)4-6)19-9(23)5-24-12-21-20-11(22(12)2)13(16,17)18/h3-4H,5H2,1-2H3,(H,19,23)
InChIKeyILBLTCOFIFKDDY-UHFFFAOYSA-N
MW488.13 g/mol
LogP4.40
Rot. Bonds4

About N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4640825) has the molecular formula C13H11Br2F3N4OS and a molecular weight of 488.13 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4640825
Molecular FormulaC13H11Br2F3N4OS
Molecular Weight488.13 g/mol
Exact Mass485.90
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c(Br)c1
InChIInChI=1S/C13H11Br2F3N4OS/c1-6-3-7(14)10(8(15)4-6)19-9(23)5-24-12-21-20-11(22(12)2)13(16,17)18/h3-4H,5H2,1-2H3,(H,19,23)
InChIKeyILBLTCOFIFKDDY-UHFFFAOYSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.13
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4640825) is N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILBLTCOFIFKDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F3N4OS/c1-6-3-7(14)10(8(15)4-6)19-9(23)5-24-12-21-20-11(22(12)2)13(16,17)18/h3-4H,5H2,1-2H3,(H,19,23).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.13 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4640825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).