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

C23H21ClN4O2S — CID 17228359

IUPACethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1CSc1ccc(C)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-4-30-23(29)21-19(13-31-18-11-5-14(2)6-12-18)28-22(26-25-21)20(15(3)27-28)16-7-9-17(24)10-8-16/h5-12H,4,13H2,1-3H3
InChIKeyLFAPZQWGPAWKJV-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.53
Rot. Bonds6

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

ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 17228359) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID17228359
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Nameethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1CSc1ccc(C)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-4-30-23(29)21-19(13-31-18-11-5-14(2)6-12-18)28-22(26-25-21)20(15(3)27-28)16-7-9-17(24)10-8-16/h5-12H,4,13H2,1-3H3
InChIKeyLFAPZQWGPAWKJV-UHFFFAOYSA-N
XLogP5.53
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035637
ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228365
ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 43840787
ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 74538685
ethyl 3-(4-chlorophenyl)-7-(methoxymethyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 126142439
propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228372
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
ethyl 8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 43864261
ethyl 7-(methoxymethyl)-8-phenyl-4-propylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 29264820
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 90183203
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 17228359) is ethyl 8-(4-chlorophenyl)-7-methyl-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-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1CSc1ccc(C)cc1.
What is the InChIKey of ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is LFAPZQWGPAWKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-4-30-23(29)21-19(13-31-18-11-5-14(2)6-12-18)28-22(26-25-21)20(15(3)27-28)16-7-9-17(24)10-8-16/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 452.97 g/mol, XLogP of 5.53, 6 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-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 17228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).