2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

C24H19N5O5S — CID 3127733

IUPAC2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C24H19N5O5S/c1-34-20-14-18(29(32)33)12-13-19(20)25-21(30)15-35-24-26-22(16-8-4-2-5-9-16)27-28(24)23(31)17-10-6-3-7-11-17/h2-14H,15H2,1H3,(H,25,30)
InChIKeyQBLNYHBYRXEDKD-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.28
Rot. Bonds8

About 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 3127733) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID3127733
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC Name2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C24H19N5O5S/c1-34-20-14-18(29(32)33)12-13-19(20)25-21(30)15-35-24-26-22(16-8-4-2-5-9-16)27-28(24)23(31)17-10-6-3-7-11-17/h2-14H,15H2,1H3,(H,25,30)
InChIKeyQBLNYHBYRXEDKD-UHFFFAOYSA-N
XLogP4.28
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127739
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
CID 8708602
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737705
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3505023
N-(2-methoxy-4-nitrophenyl)-2-quinolin-8-ylsulfanylacetamide
CID 3539327
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 28564045
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18085329
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8680444

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 3127733) is 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is QBLNYHBYRXEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c1-34-20-14-18(29(32)33)12-13-19(20)25-21(30)15-35-24-26-22(16-8-4-2-5-9-16)27-28(24)23(31)17-10-6-3-7-11-17/h2-14H,15H2,1H3,(H,25,30).
What are the key properties of 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 489.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 3127733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).