ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate

C22H19ClN8O2S — CID 139231905

IUPACethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N=[N+]=[N-])c(-c2nnc(SCC)n2-c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN8O2S/c1-3-33-21(32)19-17(25-29-24)18(28-31(19)16-12-10-14(23)11-13-16)20-26-27-22(34-4-2)30(20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeyZPDNUYCQPLXKME-UHFFFAOYSA-N
MW494.97 g/mol
LogP6.00
Rot. Bonds8

About ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate

ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate (PubChem CID 139231905) has the molecular formula C22H19ClN8O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate
PubChem CID139231905
Molecular FormulaC22H19ClN8O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Nameethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N=[N+]=[N-])c(-c2nnc(SCC)n2-c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN8O2S/c1-3-33-21(32)19-17(25-29-24)18(28-31(19)16-12-10-14(23)11-13-16)20-26-27-22(34-4-2)30(20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeyZPDNUYCQPLXKME-UHFFFAOYSA-N
XLogP6.00
TPSA123.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5216354
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 21371197
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3682871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate (CID 139231905) is ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate is CCOC(=O)c1c(N=[N+]=[N-])c(-c2nnc(SCC)n2-c2ccccc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate?
The InChIKey is ZPDNUYCQPLXKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O2S/c1-3-33-21(32)19-17(25-29-24)18(28-31(19)16-12-10-14(23)11-13-16)20-26-27-22(34-4-2)30(20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate?
ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate has a molecular weight of 494.97 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 139231905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).