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

C12H11N5OS2 — CID 82554705

IUPAC3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C12H11N5OS2/c1-19-12-16-17-10(18)9(14-15-11(17)20-12)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3
InChIKeyPIPGTTMQGQDLMR-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.44
Rot. Bonds3

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

3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554705) has the molecular formula C12H11N5OS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554705
Molecular FormulaC12H11N5OS2
Molecular Weight305.39 g/mol
Exact Mass305.04
IUPAC Name3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C12H11N5OS2/c1-19-12-16-17-10(18)9(14-15-11(17)20-12)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3
InChIKeyPIPGTTMQGQDLMR-UHFFFAOYSA-N
XLogP1.44
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
6-(2-aminophenyl)-3-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 762675
3-(Allylthio)-6-(2-aminophenyl)-1,2,4-triazin-5-OL
CID 135478934
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
2-({3-Benzyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-phenylacetamide
CID 7286729
4-Amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one
CID 54255089
N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7519928
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554705) is 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CSc1nn2c(=O)c(Cc3ccccc3N)nnc2s1.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is PIPGTTMQGQDLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS2/c1-19-12-16-17-10(18)9(14-15-11(17)20-12)6-7-4-2-3-5-8(7)13/h2-5H,6,13H2,1H3.
What are the key properties of 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 305.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).