2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C26H22N6O3S — CID 3474360

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3-c3ccccc3)cc2c1C
InChIInChI=1S/C26H22N6O3S/c1-16-17(2)27-23-12-11-18(13-22(16)23)25-29-30-26(31(25)20-8-4-3-5-9-20)36-15-24(33)28-19-7-6-10-21(14-19)32(34)35/h3-14,27H,15H2,1-2H3,(H,28,33)
InChIKeySRRROQLSQZXSPU-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.67
Rot. Bonds7

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3474360) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID3474360
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3-c3ccccc3)cc2c1C
InChIInChI=1S/C26H22N6O3S/c1-16-17(2)27-23-12-11-18(13-22(16)23)25-29-30-26(31(25)20-8-4-3-5-9-20)36-15-24(33)28-19-7-6-10-21(14-19)32(34)35/h3-14,27H,15H2,1-2H3,(H,28,33)
InChIKeySRRROQLSQZXSPU-UHFFFAOYSA-N
XLogP5.67
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)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-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3474360) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3-c3ccccc3)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is SRRROQLSQZXSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-16-17(2)27-23-12-11-18(13-22(16)23)25-29-30-26(31(25)20-8-4-3-5-9-20)36-15-24(33)28-19-7-6-10-21(14-19)32(34)35/h3-14,27H,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 498.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3474360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).