3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H11N5OS2 — CID 82554729

IUPAC3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(=S)[nH]n3c2=O)c(N)c1
InChIInChI=1S/C12H11N5OS2/c1-6-2-3-7(8(13)4-6)5-9-10(18)17-11(15-14-9)20-12(19)16-17/h2-4H,5,13H2,1H3,(H,16,19)
InChIKeyPZWNJMOIOGRNEA-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.69
Rot. Bonds2

About 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554729) has the molecular formula C12H11N5OS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554729
Molecular FormulaC12H11N5OS2
Molecular Weight305.39 g/mol
Exact Mass305.04
IUPAC Name3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(=S)[nH]n3c2=O)c(N)c1
InChIInChI=1S/C12H11N5OS2/c1-6-2-3-7(8(13)4-6)5-9-10(18)17-11(15-14-9)20-12(19)16-17/h2-4H,5,13H2,1H3,(H,16,19)
InChIKeyPZWNJMOIOGRNEA-UHFFFAOYSA-N
XLogP1.69
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-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
7-Amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554674
7-Amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
3-[(2-Amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554703
3-[(2-Aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554705
3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554732
3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554735
3-[(2-Amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554832

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554729) is 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[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-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(=S)[nH]n3c2=O)c(N)c1.
What is the InChIKey of 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is PZWNJMOIOGRNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS2/c1-6-2-3-7(8(13)4-6)5-9-10(18)17-11(15-14-9)20-12(19)16-17/h2-4H,5,13H2,1H3,(H,16,19).
What are the key properties of 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 305.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).