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

C22H24N6O5S — CID 3294064

IUPACethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O5S/c1-3-33-19(29)13-23-21(30)24-15(2)20-25-26-22(34-14-16-7-5-4-6-8-16)27(20)17-9-11-18(12-10-17)28(31)32/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,30)
InChIKeyCFPCZBIWRWRNFQ-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.39
Rot. Bonds10

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

ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate (PubChem CID 3294064) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
PubChem CID3294064
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Nameethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O5S/c1-3-33-19(29)13-23-21(30)24-15(2)20-25-26-22(34-14-16-7-5-4-6-8-16)27(20)17-9-11-18(12-10-17)28(31)32/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,30)
InChIKeyCFPCZBIWRWRNFQ-UHFFFAOYSA-N
XLogP3.39
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.39
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-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 42748705
ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
CID 3878119
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide
CID 42748656
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3970945
1-(2-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746823
1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 4317911
ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
CID 3313835
1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746817
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42745864
1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 5178658
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907
1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746808

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate (CID 3294064) is ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?
The InChIKey is CFPCZBIWRWRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-3-33-19(29)13-23-21(30)24-15(2)20-25-26-22(34-14-16-7-5-4-6-8-16)27(20)17-9-11-18(12-10-17)28(31)32/h4-12,15H,3,13-14H2,1-2H3,(H2,23,24,30).
What are the key properties of ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?
ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate has a molecular weight of 484.54 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate is sourced from PubChem (CID 3294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).