ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C24H23ClN4O2S — CID 17035637

IUPACethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1CSc1ccc(C)cc1
InChIInChI=1S/C24H23ClN4O2S/c1-4-19-21(16-8-10-17(25)11-9-16)23-27-26-22(24(30)31-5-2)20(29(23)28-19)14-32-18-12-6-15(3)7-13-18/h6-13H,4-5,14H2,1-3H3
InChIKeyGIJXWMCCXYMYKV-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.78
Rot. Bonds7

About ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 17035637) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID17035637
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Nameethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1CSc1ccc(C)cc1
InChIInChI=1S/C24H23ClN4O2S/c1-4-19-21(16-8-10-17(25)11-9-16)23-27-26-22(24(30)31-5-2)20(29(23)28-19)14-32-18-12-6-15(3)7-13-18/h6-13H,4-5,14H2,1-3H3
InChIKeyGIJXWMCCXYMYKV-UHFFFAOYSA-N
XLogP5.78
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 17035637) is ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1CSc1ccc(C)cc1.
What is the InChIKey of ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is GIJXWMCCXYMYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-4-19-21(16-8-10-17(25)11-9-16)23-27-26-22(24(30)31-5-2)20(29(23)28-19)14-32-18-12-6-15(3)7-13-18/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 17035637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).