6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

C4H4N4S2 — CID 5374303

IUPAC6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESCc1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C4H4N4S2/c1-2-7-8-3(9)5-6-4(8)10-2/h1H3,(H,5,9)
InChIKeyPDASXRXJUZFOPX-UHFFFAOYSA-N
MW172.24 g/mol
LogP1.16
Rot. Bonds

About 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 5374303) has the molecular formula C4H4N4S2 and a molecular weight of 172.24 g/mol. Its IUPAC name is 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID5374303
Molecular FormulaC4H4N4S2
Molecular Weight172.24 g/mol
Exact Mass171.99
IUPAC Name6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESCc1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C4H4N4S2/c1-2-7-8-3(9)5-6-4(8)10-2/h1H3,(H,5,9)
InChIKeyPDASXRXJUZFOPX-UHFFFAOYSA-N
XLogP1.16
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 5374303) is 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is Cc1nn2c(=S)[nH]nc2s1.
What is the InChIKey of 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is PDASXRXJUZFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4S2/c1-2-7-8-3(9)5-6-4(8)10-2/h1H3,(H,5,9).
What are the key properties of 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 172.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 5374303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).