3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C8H12N6OS2 — CID 55129148

IUPAC3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2N)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2-4,9H2,1H3,(H,11,15)
InChIKeyKZVMVUIRNYNUPH-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.71
Rot. Bonds5

About 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55129148) has the molecular formula C8H12N6OS2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55129148
Molecular FormulaC8H12N6OS2
Molecular Weight272.36 g/mol
Exact Mass272.05
IUPAC Name3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2N)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2-4,9H2,1H3,(H,11,15)
InChIKeyKZVMVUIRNYNUPH-UHFFFAOYSA-N
XLogP0.71
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 55129148) is 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nnsc2N)n[nH]c1=O.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KZVMVUIRNYNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2-4,9H2,1H3,(H,11,15).
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).