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

C21H21N5O5S — CID 3456791

IUPACN-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21N5O5S/c1-14(27)22-12-11-20-23-24-21(25(20)16-7-9-18(31-2)10-8-16)32-13-19(28)15-3-5-17(6-4-15)26(29)30/h3-10H,11-13H2,1-2H3,(H,22,27)
InChIKeyRUIBYQFECBJLGB-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.84
Rot. Bonds10

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

N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3456791) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID3456791
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21N5O5S/c1-14(27)22-12-11-20-23-24-21(25(20)16-7-9-18(31-2)10-8-16)32-13-19(28)15-3-5-17(6-4-15)26(29)30/h3-10H,11-13H2,1-2H3,(H,22,27)
InChIKeyRUIBYQFECBJLGB-UHFFFAOYSA-N
XLogP2.84
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.84
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-[3-[4-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046801
N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4617123
N-[2-[4-(4-chlorophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5103790
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide
CID 20982233
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4226286
N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5110929
N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4112446
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4106159
N-[2-[4-(4-ethoxyphenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4583672
N-[2-[4-(3-chloro-4-methoxyphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4107245
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3456791) is N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is RUIBYQFECBJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-14(27)22-12-11-20-23-24-21(25(20)16-7-9-18(31-2)10-8-16)32-13-19(28)15-3-5-17(6-4-15)26(29)30/h3-10H,11-13H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 455.50 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3456791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).