2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide

C23H19N5O3S — CID 2227865

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O3S/c1-16-12-13-18(14-20(16)28(30)31)24-21(29)15-32-23-26-25-22(17-8-4-2-5-9-17)27(23)19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H,24,29)
InChIKeyPIBJWLPNVCFKPH-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.88
Rot. Bonds7

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 2227865) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID2227865
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O3S/c1-16-12-13-18(14-20(16)28(30)31)24-21(29)15-32-23-26-25-22(17-8-4-2-5-9-17)27(23)19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H,24,29)
InChIKeyPIBJWLPNVCFKPH-UHFFFAOYSA-N
XLogP4.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-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

Related Compounds

N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41282069
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46827125
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1249465
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41225160
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1157057
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3698902
2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1300419

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 2227865) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is PIBJWLPNVCFKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-16-12-13-18(14-20(16)28(30)31)24-21(29)15-32-23-26-25-22(17-8-4-2-5-9-17)27(23)19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H,24,29).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 445.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 2227865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).