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

C11H9N5OS2 — CID 82554732

IUPAC3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1Cc1nnc2sc(=S)[nH]n2c1=O
InChIInChI=1S/C11H9N5OS2/c12-7-4-2-1-3-6(7)5-8-9(17)16-10(14-13-8)19-11(18)15-16/h1-4H,5,12H2,(H,15,18)
InChIKeyNVWPRILXAUBKKP-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.38
Rot. Bonds2

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

3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554732) has the molecular formula C11H9N5OS2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554732
Molecular FormulaC11H9N5OS2
Molecular Weight291.36 g/mol
Exact Mass291.02
IUPAC Name3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1Cc1nnc2sc(=S)[nH]n2c1=O
InChIInChI=1S/C11H9N5OS2/c12-7-4-2-1-3-6(7)5-8-9(17)16-10(14-13-8)19-11(18)15-16/h1-4H,5,12H2,(H,15,18)
InChIKeyNVWPRILXAUBKKP-UHFFFAOYSA-N
XLogP1.38
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.38
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

3-benzyl-7-thioxo-6,7-dihydro-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 23732010
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
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
7-Amino-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554680
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554732) is 3-[(2-aminophenyl)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-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1ccccc1Cc1nnc2sc(=S)[nH]n2c1=O.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is NVWPRILXAUBKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS2/c12-7-4-2-1-3-6(7)5-8-9(17)16-10(14-13-8)19-11(18)15-16/h1-4H,5,12H2,(H,15,18).
What are the key properties of 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 291.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).