6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C6H9N3OS — CID 118534614

IUPAC6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCc1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11)
InChIKeyCZAPCIZTSSGACQ-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.78
Rot. Bonds2

About 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 118534614) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID118534614
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCc1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11)
InChIKeyCZAPCIZTSSGACQ-UHFFFAOYSA-N
XLogP0.78
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 118534614) is 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCc1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is CZAPCIZTSSGACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11).
What are the key properties of 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 171.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 118534614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).