3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H14N6OS — CID 82554640

IUPAC3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1
InChIInChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)19-13(17-16-10)21-12(15-2)18-19/h3-5H,6,14H2,1-2H3,(H,15,18)
InChIKeyVGQFZDKWAIFKCJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.07
Rot. Bonds3

About 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554640) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554640
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1
InChIInChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)19-13(17-16-10)21-12(15-2)18-19/h3-5H,6,14H2,1-2H3,(H,15,18)
InChIKeyVGQFZDKWAIFKCJ-UHFFFAOYSA-N
XLogP1.07
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554640) is 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CNc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1.
What is the InChIKey of 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VGQFZDKWAIFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)19-13(17-16-10)21-12(15-2)18-19/h3-5H,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 302.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).