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

C12H10Br2F3N5OS — CID 2428896

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1
InChIInChI=1S/C12H10Br2F3N5OS/c1-5-2-6(13)9(7(14)3-5)19-8(23)4-24-11-21-20-10(22(11)18)12(15,16)17/h2-3H,4,18H2,1H3,(H,19,23)
InChIKeyQHPARLWSRICJCL-UHFFFAOYSA-N
MW489.12 g/mol
LogP3.57
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 2428896) has the molecular formula C12H10Br2F3N5OS and a molecular weight of 489.12 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID2428896
Molecular FormulaC12H10Br2F3N5OS
Molecular Weight489.12 g/mol
Exact Mass486.89
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1
InChIInChI=1S/C12H10Br2F3N5OS/c1-5-2-6(13)9(7(14)3-5)19-8(23)4-24-11-21-20-10(22(11)18)12(15,16)17/h2-3H,4,18H2,1H3,(H,19,23)
InChIKeyQHPARLWSRICJCL-UHFFFAOYSA-N
XLogP3.57
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.12
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 2428896) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is Cc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is QHPARLWSRICJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F3N5OS/c1-5-2-6(13)9(7(14)3-5)19-8(23)4-24-11-21-20-10(22(11)18)12(15,16)17/h2-3H,4,18H2,1H3,(H,19,23).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 489.12 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 2428896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).