3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C5H5N5OS — CID 43839742

IUPAC3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1n[nH]c2nc(=S)[nH]n2c1=O
InChIInChI=1S/C5H5N5OS/c1-2-3(11)10-4(8-7-2)6-5(12)9-10/h1H3,(H2,6,8,9,12)
InChIKeyQRZNBVUDBWQWLH-UHFFFAOYSA-N
MW183.20 g/mol
LogP-0.22
Rot. Bonds

About 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 43839742) has the molecular formula C5H5N5OS and a molecular weight of 183.20 g/mol. Its IUPAC name is 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID43839742
Molecular FormulaC5H5N5OS
Molecular Weight183.20 g/mol
Exact Mass183.02
IUPAC Name3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESCc1n[nH]c2nc(=S)[nH]n2c1=O
InChIInChI=1S/C5H5N5OS/c1-2-3(11)10-4(8-7-2)6-5(12)9-10/h1H3,(H2,6,8,9,12)
InChIKeyQRZNBVUDBWQWLH-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 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

4-Amino-6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
CID 1284234
3-Mercapto-6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-ol
CID 135427648
7-Imino-3-methyl-6,7-dihydro(1,2,4)triazolo(5,1-c)(1,2,4)triazin-4(1H)-one
CID 333545
8-amino-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 33701159

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 43839742) is 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is Cc1n[nH]c2nc(=S)[nH]n2c1=O.
What is the InChIKey of 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is QRZNBVUDBWQWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5OS/c1-2-3(11)10-4(8-7-2)6-5(12)9-10/h1H3,(H2,6,8,9,12).
What are the key properties of 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-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 3-methyl-7-sulfanylidene-1,6-dihydro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 43839742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).