3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine

C13H13N5S — CID 6403411

IUPAC3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine
SMILESCSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C13H13N5S/c1-8-4-6-10(7-5-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3
InChIKeyQUPVHQKXGPDVGW-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.55
Rot. Bonds2

About 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine

3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 6403411) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID6403411
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine
SMILESCSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C13H13N5S/c1-8-4-6-10(7-5-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3
InChIKeyQUPVHQKXGPDVGW-UHFFFAOYSA-N
XLogP2.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine (CID 6403411) is 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine is CSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is QUPVHQKXGPDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-8-4-6-10(7-5-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine?
3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 271.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-5-methylsulfanylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 6403411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).