methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate

C15H11N5O3S — CID 166366606

IUPACmethyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)cc1
InChIInChI=1S/C15H11N5O3S/c1-23-13(21)10-4-2-9(3-5-10)8-24-14-18-12-11(6-16)7-17-20(12)15(22)19-14/h2-5,7H,8H2,1H3,(H,18,19,22)
InChIKeySWLZCKNUEVJFLR-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate (PubChem CID 166366606) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
PubChem CID166366606
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Namemethyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)cc1
InChIInChI=1S/C15H11N5O3S/c1-23-13(21)10-4-2-9(3-5-10)8-24-14-18-12-11(6-16)7-17-20(12)15(22)19-14/h2-5,7H,8H2,1H3,(H,18,19,22)
InChIKeySWLZCKNUEVJFLR-UHFFFAOYSA-N
XLogP1.37
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate (CID 166366606) is methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is SWLZCKNUEVJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S/c1-23-13(21)10-4-2-9(3-5-10)8-24-14-18-12-11(6-16)7-17-20(12)15(22)19-14/h2-5,7H,8H2,1H3,(H,18,19,22).
What are the key properties of methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 341.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 166366606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).