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

C12H12N6OS — CID 82554643

IUPAC3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C12H12N6OS/c1-14-11-17-18-10(19)9(15-16-12(18)20-11)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyQRNJVUCHDLGDQB-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.76
Rot. Bonds3

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

3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554643) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554643
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C12H12N6OS/c1-14-11-17-18-10(19)9(15-16-12(18)20-11)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyQRNJVUCHDLGDQB-UHFFFAOYSA-N
XLogP0.76
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
6-(2-Aminophenyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135407499
6-(2-aminophenyl)-3-(isopropylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135834001
5-[(2-aminophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
CID 11644201
1,2,4-Triazin-5(4H)-one, 6-(2-aminophenyl)-4-methyl-3-(methylthio)-
CID 12290875
6-(3-Aminophenyl)-4-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 13630381
7-[2-(3-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554541
7-[2-(4-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554544
2-[3-[(2-Amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554552
2-[3-[(2-Aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554553
3-[(2-Amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554606
3-[(2-Aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554609

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554643) is 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QRNJVUCHDLGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-14-11-17-18-10(19)9(15-16-12(18)20-11)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3,(H,14,17).
What are the key properties of 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 288.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).