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

C26H21ClN4O2S — CID 17228365

IUPACethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O2S/c1-3-33-26(32)24-22(15-34-19-13-11-18(27)12-14-19)31-25(29-28-24)23(16(2)30-31)21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,3,15H2,1-2H3
InChIKeyYIDIYSGVHRRHTA-UHFFFAOYSA-N
MW489.00 g/mol
LogP6.38
Rot. Bonds6

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

ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 17228365) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID17228365
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Nameethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O2S/c1-3-33-26(32)24-22(15-34-19-13-11-18(27)12-14-19)31-25(29-28-24)23(16(2)30-31)21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,3,15H2,1-2H3
InChIKeyYIDIYSGVHRRHTA-UHFFFAOYSA-N
XLogP6.38
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228359
ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035637
ethyl 7-ethyl-8-naphthalen-1-yl-4-propylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228419
ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 43840787
ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035687
ethyl 7-amino-2-methyl-3-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 16585334
N-(2-chlorophenyl)-4,7-dimethyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 17198117
prop-2-enyl 7-ethyl-4-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228425
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 74538685
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
4,7-dimethyl-8-naphthalen-1-yl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 17198113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 17228365) is ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C)nn2c1CSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is YIDIYSGVHRRHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-3-33-26(32)24-22(15-34-19-13-11-18(27)12-14-19)31-25(29-28-24)23(16(2)30-31)21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-7-methyl-8-naphthalen-1-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 17228365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).