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

C21H21N5O5S — CID 4112446

IUPACN-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O5S/c1-14(27)22-11-10-20-23-24-21(25(20)17-8-3-4-9-19(17)31-2)32-13-18(28)15-6-5-7-16(12-15)26(29)30/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyDYZZVUGBDOKPBO-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.84
Rot. Bonds10

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

N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4112446) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID4112446
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O5S/c1-14(27)22-11-10-20-23-24-21(25(20)17-8-3-4-9-19(17)31-2)32-13-18(28)15-6-5-7-16(12-15)26(29)30/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyDYZZVUGBDOKPBO-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-(2-fluorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5112609
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4226286
N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4052073
N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4119851
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3571446
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3456791
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
N-[2-[4-naphthalen-1-yl-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3545942
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
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4112446) is N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is DYZZVUGBDOKPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-14(27)22-11-10-20-23-24-21(25(20)17-8-3-4-9-19(17)31-2)32-13-18(28)15-6-5-7-16(12-15)26(29)30/h3-9,12H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(2-methoxyphenyl)-5-[2-(3-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-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4112446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).