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

C6H8N4S2 — CID 5375594

IUPAC6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESCC(C)c1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C6H8N4S2/c1-3(2)4-9-10-5(11)7-8-6(10)12-4/h3H,1-2H3,(H,7,11)
InChIKeyYTAZGZPNKINWQE-UHFFFAOYSA-N
MW200.29 g/mol
LogP1.97
Rot. Bonds1

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

6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 5375594) has the molecular formula C6H8N4S2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID5375594
Molecular FormulaC6H8N4S2
Molecular Weight200.29 g/mol
Exact Mass200.02
IUPAC Name6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESCC(C)c1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C6H8N4S2/c1-3(2)4-9-10-5(11)7-8-6(10)12-4/h3H,1-2H3,(H,7,11)
InChIKeyYTAZGZPNKINWQE-UHFFFAOYSA-N
XLogP1.97
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 51.97
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-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 5375594) is 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is CC(C)c1nn2c(=S)[nH]nc2s1.
What is the InChIKey of 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is YTAZGZPNKINWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S2/c1-3(2)4-9-10-5(11)7-8-6(10)12-4/h3H,1-2H3,(H,7,11).
What are the key properties of 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 200.29 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 5375594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).