ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate

C21H22N6O5S — CID 3878119

IUPACethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N6O5S/c1-2-32-19(28)13-23-20(29)22-12-18-24-25-21(33-14-15-6-4-3-5-7-15)26(18)16-8-10-17(11-9-16)27(30)31/h3-11H,2,12-14H2,1H3,(H2,22,23,29)
InChIKeyYIOYEIGQAOMPIC-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.83
Rot. Bonds10

About ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate

ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate (PubChem CID 3878119) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
PubChem CID3878119
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Nameethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N6O5S/c1-2-32-19(28)13-23-20(29)22-12-18-24-25-21(33-14-15-6-4-3-5-7-15)26(18)16-8-10-17(11-9-16)27(30)31/h3-11H,2,12-14H2,1H3,(H2,22,23,29)
InChIKeyYIOYEIGQAOMPIC-UHFFFAOYSA-N
XLogP2.83
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
CID 3313835
ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 3294064
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42746236
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4692714
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
CID 5160038
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 42748705
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
CID 42746887
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 3985681
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 3284027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate (CID 3878119) is ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate?
The InChIKey is YIOYEIGQAOMPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-2-32-19(28)13-23-20(29)22-12-18-24-25-21(33-14-15-6-4-3-5-7-15)26(18)16-8-10-17(11-9-16)27(30)31/h3-11H,2,12-14H2,1H3,(H2,22,23,29).
What are the key properties of ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate?
ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate has a molecular weight of 470.51 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate is sourced from PubChem (CID 3878119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).