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

C17H13Cl2N5O3S — CID 56641362

IUPAC2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N5O3S/c1-10-2-4-13(15(6-10)24(26)27)22-16(25)8-28-17-20-9-21-23(17)14-5-3-11(18)7-12(14)19/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyZJWIGMHMGMOTHE-UHFFFAOYSA-N
MW438.30 g/mol
LogP4.52
Rot. Bonds6

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

2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 56641362) has the molecular formula C17H13Cl2N5O3S and a molecular weight of 438.30 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID56641362
Molecular FormulaC17H13Cl2N5O3S
Molecular Weight438.30 g/mol
Exact Mass437.01
IUPAC Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N5O3S/c1-10-2-4-13(15(6-10)24(26)27)22-16(25)8-28-17-20-9-21-23(17)14-5-3-11(18)7-12(14)19/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyZJWIGMHMGMOTHE-UHFFFAOYSA-N
XLogP4.52
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 54.52
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-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 56589524
N-(2-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641234
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 56641363
N-(2-chlorophenyl)-2-[1-(4-methyl-2-nitro-phenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11524258
2-[1-(2,4-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275046
2-[1-(4-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275048
2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275049
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275057
2-[1-(2-chloro-6-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275059
2-[1-(2-chloro-5-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275065
2-[1-(2-chloro-4,6-dimethyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275066
2-[[4-(2-chloro-4-methyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 5275178

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 56641362) is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is ZJWIGMHMGMOTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O3S/c1-10-2-4-13(15(6-10)24(26)27)22-16(25)8-28-17-20-9-21-23(17)14-5-3-11(18)7-12(14)19/h2-7,9H,8H2,1H3,(H,22,25).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 438.30 g/mol, XLogP of 4.52, 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-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 56641362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).