N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H19Cl2N7O3S — CID 4502653

IUPACN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N7O3S/c1-3-25-15(6-7-26-11(2)8-16(24-26)27(29)30)22-23-18(25)31-10-17(28)21-14-9-12(19)4-5-13(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,28)
InChIKeyJNDQGRMIXQRDFV-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.99
Rot. Bonds9

About N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4502653) has the molecular formula C18H19Cl2N7O3S and a molecular weight of 484.37 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4502653
Molecular FormulaC18H19Cl2N7O3S
Molecular Weight484.37 g/mol
Exact Mass483.06
IUPAC NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N7O3S/c1-3-25-15(6-7-26-11(2)8-16(24-26)27(29)30)22-23-18(25)31-10-17(28)21-14-9-12(19)4-5-13(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,28)
InChIKeyJNDQGRMIXQRDFV-UHFFFAOYSA-N
XLogP3.99
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.99
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

N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368186
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3317079
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19731646
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3933459
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739
ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3630273
N-(2-chloro-5-nitrophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5133278
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140154
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367835

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4502653) is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JNDQGRMIXQRDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N7O3S/c1-3-25-15(6-7-26-11(2)8-16(24-26)27(29)30)22-23-18(25)31-10-17(28)21-14-9-12(19)4-5-13(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,28).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 484.37 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4502653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).