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

C20H18ClN5O4S — CID 4226286

IUPACN-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN5O4S/c1-13(27)22-9-8-19-23-24-20(25(19)16-6-3-5-15(21)11-16)31-12-18(28)14-4-2-7-17(10-14)26(29)30/h2-7,10-11H,8-9,12H2,1H3,(H,22,27)
InChIKeyXRXKXZYFWOBNOR-UHFFFAOYSA-N
MW459.92 g/mol
LogP3.48
Rot. Bonds9

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

N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4226286) has the molecular formula C20H18ClN5O4S and a molecular weight of 459.92 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID4226286
Molecular FormulaC20H18ClN5O4S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC NameN-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN5O4S/c1-13(27)22-9-8-19-23-24-20(25(19)16-6-3-5-15(21)11-16)31-12-18(28)14-4-2-7-17(10-14)26(29)30/h2-7,10-11H,8-9,12H2,1H3,(H,22,27)
InChIKeyXRXKXZYFWOBNOR-UHFFFAOYSA-N
XLogP3.48
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4112446
N-[3-[4-(2-fluorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5112609
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3571446
N-[3-[4-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046801
N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3628974
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3456791
N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4059047
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591
N-[2-[4-(4-chlorophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5103790
N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4642257
N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5159538

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4226286) is N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is XRXKXZYFWOBNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S/c1-13(27)22-9-8-19-23-24-20(25(19)16-6-3-5-15(21)11-16)31-12-18(28)14-4-2-7-17(10-14)26(29)30/h2-7,10-11H,8-9,12H2,1H3,(H,22,27).
What are the key properties of N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 459.92 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4226286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).