6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C6H7N5OS — CID 82555008

IUPAC6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1nn2c(=S)[nH]nc2n(C)c1=O
InChIInChI=1S/C6H7N5OS/c1-3-4(12)10(2)5-7-8-6(13)11(5)9-3/h1-2H3,(H,8,13)
InChIKeyVSWCTACKJKDOOG-UHFFFAOYSA-N
MW197.22 g/mol
LogP-0.21
Rot. Bonds

About 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 82555008) has the molecular formula C6H7N5OS and a molecular weight of 197.22 g/mol. Its IUPAC name is 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID82555008
Molecular FormulaC6H7N5OS
Molecular Weight197.22 g/mol
Exact Mass197.04
IUPAC Name6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1nn2c(=S)[nH]nc2n(C)c1=O
InChIInChI=1S/C6H7N5OS/c1-3-4(12)10(2)5-7-8-6(13)11(5)9-3/h1-2H3,(H,8,13)
InChIKeyVSWCTACKJKDOOG-UHFFFAOYSA-N
XLogP-0.21
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 82555008) is 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1nn2c(=S)[nH]nc2n(C)c1=O.
What is the InChIKey of 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is VSWCTACKJKDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5OS/c1-3-4(12)10(2)5-7-8-6(13)11(5)9-3/h1-2H3,(H,8,13).
What are the key properties of 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 197.22 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 82555008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).