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

C5H5N5OS — CID 135427648

IUPAC6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1nn2c(=S)[nH]nc2[nH]c1=O
InChIInChI=1S/C5H5N5OS/c1-2-3(11)6-4-7-8-5(12)10(4)9-2/h1H3,(H,8,12)(H,6,7,11)
InChIKeyLVHGDSJZQCLVQX-UHFFFAOYSA-N
MW183.20 g/mol
LogP-0.22
Rot. Bonds

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

6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135427648) has the molecular formula C5H5N5OS and a molecular weight of 183.20 g/mol. Its IUPAC name is 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135427648
Molecular FormulaC5H5N5OS
Molecular Weight183.20 g/mol
Exact Mass183.02
IUPAC Name6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1nn2c(=S)[nH]nc2[nH]c1=O
InChIInChI=1S/C5H5N5OS/c1-2-3(11)6-4-7-8-5(12)10(4)9-2/h1H3,(H,8,12)(H,6,7,11)
InChIKeyLVHGDSJZQCLVQX-UHFFFAOYSA-N
XLogP-0.22
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

6-Aza-2-thiothymine
CID 1263666
gold;6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 174841521
8-amino-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 33701159
7-mercapto-3-methyl[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(8H)-one
CID 43839742
8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82554975
6,8-dimethyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82555008

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135427648) is 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1nn2c(=S)[nH]nc2[nH]c1=O.
What is the InChIKey of 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is LVHGDSJZQCLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5OS/c1-2-3(11)6-4-7-8-5(12)10(4)9-2/h1H3,(H,8,12)(H,6,7,11).
What are the key properties of 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 183.20 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135427648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).