N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H18ClN7O3S — CID 4633856

IUPACN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2CC)cn1
InChIInChI=1S/C17H18ClN7O3S/c1-3-23-9-11(8-19-23)16-21-22-17(24(16)4-2)29-10-15(26)20-12-5-6-13(18)14(7-12)25(27)28/h5-9H,3-4,10H2,1-2H3,(H,20,26)
InChIKeyRMZIHVQJQHAJBQ-UHFFFAOYSA-N
MW435.90 g/mol
LogP3.47
Rot. Bonds8

About N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4633856) has the molecular formula C17H18ClN7O3S and a molecular weight of 435.90 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4633856
Molecular FormulaC17H18ClN7O3S
Molecular Weight435.90 g/mol
Exact Mass435.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2CC)cn1
InChIInChI=1S/C17H18ClN7O3S/c1-3-23-9-11(8-19-23)16-21-22-17(24(16)4-2)29-10-15(26)20-12-5-6-13(18)14(7-12)25(27)28/h5-9H,3-4,10H2,1-2H3,(H,20,26)
InChIKeyRMZIHVQJQHAJBQ-UHFFFAOYSA-N
XLogP3.47
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 53.47
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-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4501079
N-(4-chloro-3-nitrophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637339
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 112782777
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716124
N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641802
2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500362
N-(3,5-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729218

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4633856) is N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2CC)cn1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RMZIHVQJQHAJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O3S/c1-3-23-9-11(8-19-23)16-21-22-17(24(16)4-2)29-10-15(26)20-12-5-6-13(18)14(7-12)25(27)28/h5-9H,3-4,10H2,1-2H3,(H,20,26).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.90 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4633856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).