2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline

C17H15N5S — CID 59665128

IUPAC2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3N)SC2)cc1
InChIInChI=1S/C17H15N5S/c1-11-6-8-12(9-7-11)15-10-23-17-20-19-16(22(17)21-15)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3
InChIKeyGSDLGESYKJGGCS-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.19
Rot. Bonds2

About 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline

2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline (PubChem CID 59665128) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline.

Molecular Properties

Compound Name2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
PubChem CID59665128
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3N)SC2)cc1
InChIInChI=1S/C17H15N5S/c1-11-6-8-12(9-7-11)15-10-23-17-20-19-16(22(17)21-15)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3
InChIKeyGSDLGESYKJGGCS-UHFFFAOYSA-N
XLogP3.19
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The IUPAC name of 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline (CID 59665128) is 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline.
What is the SMILES notation for 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The canonical SMILES for 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline is Cc1ccc(C2=Nn3c(nnc3-c3ccccc3N)SC2)cc1.
What is the InChIKey of 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The InChIKey is GSDLGESYKJGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-11-6-8-12(9-7-11)15-10-23-17-20-19-16(22(17)21-15)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3.
What are the key properties of 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline has a molecular weight of 321.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline is sourced from PubChem (CID 59665128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).