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

C13H13N5OS2 — CID 82554703

IUPAC3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1
InChIInChI=1S/C13H13N5OS2/c1-7-3-4-8(9(14)5-7)6-10-11(19)18-12(16-15-10)21-13(17-18)20-2/h3-5H,6,14H2,1-2H3
InChIKeyQOCDNQDACGPTMQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.75
Rot. Bonds3

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

3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554703) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554703
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC Name3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1
InChIInChI=1S/C13H13N5OS2/c1-7-3-4-8(9(14)5-7)6-10-11(19)18-12(16-15-10)21-13(17-18)20-2/h3-5H,6,14H2,1-2H3
InChIKeyQOCDNQDACGPTMQ-UHFFFAOYSA-N
XLogP1.75
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.75
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

N-(2,5-Dimethylphenyl)-2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)acetamide
CID 7202419
N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 51653287
7-[2-(3-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554541
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
3-(2-Aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554612
3-[(2-Amino-4-methylphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554640
3-[(2-Aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554643
3-(2-Aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554646
7-Amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554674

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554703) is 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[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-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CSc1nn2c(=O)c(Cc3ccc(C)cc3N)nnc2s1.
What is the InChIKey of 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QOCDNQDACGPTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-7-3-4-8(9(14)5-7)6-10-11(19)18-12(16-15-10)21-13(17-18)20-2/h3-5H,6,14H2,1-2H3.
What are the key properties of 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 319.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).