6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C13H14N6OS — CID 82554988

IUPAC6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c(N)c1
InChIInChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)18(2)12-15-16-13(21)19(12)17-10/h3-5H,6,14H2,1-2H3,(H,16,21)
InChIKeyCWOHQJKWUMKZNE-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.97
Rot. Bonds2

About 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 82554988) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID82554988
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c(N)c1
InChIInChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)18(2)12-15-16-13(21)19(12)17-10/h3-5H,6,14H2,1-2H3,(H,16,21)
InChIKeyCWOHQJKWUMKZNE-UHFFFAOYSA-N
XLogP0.97
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.97
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'}

Analyze 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 82554988) is 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1ccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c(N)c1.
What is the InChIKey of 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is CWOHQJKWUMKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-7-3-4-8(9(14)5-7)6-10-11(20)18(2)12-15-16-13(21)19(12)17-10/h3-5H,6,14H2,1-2H3,(H,16,21).
What are the key properties of 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 302.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 82554988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).