ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate

C21H22ClN5O3S — CID 46306002

IUPACethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-3-30-19(29)14-8-10-16(11-9-14)24-18(28)13(2)27-20(23)25-26-21(27)31-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H2,23,25)(H,24,28)
InChIKeySQRBXWIEADDWIR-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.18
Rot. Bonds8

About ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate

ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate (PubChem CID 46306002) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
PubChem CID46306002
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Nameethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-3-30-19(29)14-8-10-16(11-9-14)24-18(28)13(2)27-20(23)25-26-21(27)31-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H2,23,25)(H,24,28)
InChIKeySQRBXWIEADDWIR-UHFFFAOYSA-N
XLogP4.18
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46306094
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46305996
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46305843
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
CID 4069962
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate (CID 46306002) is ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The InChIKey is SQRBXWIEADDWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-3-30-19(29)14-8-10-16(11-9-14)24-18(28)13(2)27-20(23)25-26-21(27)31-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H2,23,25)(H,24,28).
What are the key properties of ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate?
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate has a molecular weight of 459.96 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 46306002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).