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

C16H11Cl2N5O3S — CID 56589524

IUPAC2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2N5O3S/c17-10-5-6-13(11(18)7-10)22-16(19-9-20-22)27-8-15(24)21-12-3-1-2-4-14(12)23(25)26/h1-7,9H,8H2,(H,21,24)
InChIKeyYZSKBLCTJBYZID-UHFFFAOYSA-N
MW424.27 g/mol
LogP4.21
Rot. Bonds6

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

2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 56589524) has the molecular formula C16H11Cl2N5O3S and a molecular weight of 424.27 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID56589524
Molecular FormulaC16H11Cl2N5O3S
Molecular Weight424.27 g/mol
Exact Mass423.00
IUPAC Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2N5O3S/c17-10-5-6-13(11(18)7-10)22-16(19-9-20-22)27-8-15(24)21-12-3-1-2-4-14(12)23(25)26/h1-7,9H,8H2,(H,21,24)
InChIKeyYZSKBLCTJBYZID-UHFFFAOYSA-N
XLogP4.21
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 54.21
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'}

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Related Compounds

2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275035
2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275043
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275064
2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956705
2-[1-(2-chloro-5-fluoro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956707
2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956708
N-(2-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641234
N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641236
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 56641235
N-(2,4-dichlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641237
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitro-phenyl)acetamide
CID 56641362
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 56641363

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 56589524) is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is YZSKBLCTJBYZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O3S/c17-10-5-6-13(11(18)7-10)22-16(19-9-20-22)27-8-15(24)21-12-3-1-2-4-14(12)23(25)26/h1-7,9H,8H2,(H,21,24).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 424.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 56589524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).