2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide

C23H24BrN5O2S — CID 6036437

IUPAC2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C\c2ccccc2OCC)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN5O2S/c1-4-31-20-8-6-5-7-18(20)13-25-26-21(30)15-32-23-28-27-22(29(23)14-16(2)3)17-9-11-19(24)12-10-17/h5-13H,2,4,14-15H2,1,3H3,(H,26,30)/b25-13-
InChIKeyRHOBKBNNCXYTGY-MXAYSNPKSA-N
MW514.45 g/mol
LogP4.92
Rot. Bonds10

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 6036437) has the molecular formula C23H24BrN5O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
PubChem CID6036437
Molecular FormulaC23H24BrN5O2S
Molecular Weight514.45 g/mol
Exact Mass513.08
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C\c2ccccc2OCC)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN5O2S/c1-4-31-20-8-6-5-7-18(20)13-25-26-21(30)15-32-23-28-27-22(29(23)14-16(2)3)17-9-11-19(24)12-10-17/h5-13H,2,4,14-15H2,1,3H3,(H,26,30)/b25-13-
InChIKeyRHOBKBNNCXYTGY-MXAYSNPKSA-N
XLogP4.92
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]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-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide (CID 6036437) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C\c2ccccc2OCC)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RHOBKBNNCXYTGY-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H24BrN5O2S/c1-4-31-20-8-6-5-7-18(20)13-25-26-21(30)15-32-23-28-27-22(29(23)14-16(2)3)17-9-11-19(24)12-10-17/h5-13H,2,4,14-15H2,1,3H3,(H,26,30)/b25-13-.
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 514.45 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6036437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).