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

C25H25ClN4O5S — CID 43840787

IUPACethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-5-35-25(31)23-19(14-36-17-9-7-16(26)8-10-17)30-24(28-27-23)22(18(29-30)13-32-2)15-6-11-20(33-3)21(12-15)34-4/h6-12H,5,13-14H2,1-4H3
InChIKeyIZCHALUUGUIVNN-UHFFFAOYSA-N
MW529.02 g/mol
LogP5.08
Rot. Bonds10

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

ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 43840787) has the molecular formula C25H25ClN4O5S and a molecular weight of 529.02 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID43840787
Molecular FormulaC25H25ClN4O5S
Molecular Weight529.02 g/mol
Exact Mass528.12
IUPAC Nameethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-5-35-25(31)23-19(14-36-17-9-7-16(26)8-10-17)30-24(28-27-23)22(18(29-30)13-32-2)15-6-11-20(33-3)21(12-15)34-4/h6-12H,5,13-14H2,1-4H3
InChIKeyIZCHALUUGUIVNN-UHFFFAOYSA-N
XLogP5.08
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 43840787) is ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn2c1CSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is IZCHALUUGUIVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O5S/c1-5-35-25(31)23-19(14-36-17-9-7-16(26)8-10-17)30-24(28-27-23)22(18(29-30)13-32-2)15-6-11-20(33-3)21(12-15)34-4/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 529.02 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)sulfanylmethyl]-8-(3,4-dimethoxyphenyl)-7-(methoxymethyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 43840787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).