methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate

C21H18N8O4S — CID 23965656

IUPACmethyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)CSc2nnc3nnc4ccccc4n23)nc1
InChIInChI=1S/C21H18N8O4S/c1-33-19(32)13-7-8-15(22-11-13)18(31)28-10-4-9-27(28)17(30)12-34-21-26-25-20-24-23-14-5-2-3-6-16(14)29(20)21/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyAGHLSVBHVNSZEX-UHFFFAOYSA-N
MW478.49 g/mol
LogP1.24
Rot. Bonds5

About methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 23965656) has the molecular formula C21H18N8O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID23965656
Molecular FormulaC21H18N8O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Namemethyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)CSc2nnc3nnc4ccccc4n23)nc1
InChIInChI=1S/C21H18N8O4S/c1-33-19(32)13-7-8-15(22-11-13)18(31)28-10-4-9-27(28)17(30)12-34-21-26-25-20-24-23-14-5-2-3-6-16(14)29(20)21/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyAGHLSVBHVNSZEX-UHFFFAOYSA-N
XLogP1.24
TPSA135.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate (CID 23965656) is methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN2C(=O)CSc2nnc3nnc4ccccc4n23)nc1.
What is the InChIKey of methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is AGHLSVBHVNSZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O4S/c1-33-19(32)13-7-8-15(22-11-13)18(31)28-10-4-9-27(28)17(30)12-34-21-26-25-20-24-23-14-5-2-3-6-16(14)29(20)21/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 478.49 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 23965656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).