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

C8H13N7OS2 — CID 62883484

IUPAC3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2NN)n[nH]c1=O
InChIInChI=1S/C8H13N7OS2/c1-2-3-15-7(16)12-13-8(15)17-4-5-6(10-9)18-14-11-5/h10H,2-4,9H2,1H3,(H,12,16)
InChIKeyVIUDLIYEIWYYHU-UHFFFAOYSA-N
MW287.37 g/mol
LogP0.41
Rot. Bonds6

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

3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883484) has the molecular formula C8H13N7OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883484
Molecular FormulaC8H13N7OS2
Molecular Weight287.37 g/mol
Exact Mass287.06
IUPAC Name3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2NN)n[nH]c1=O
InChIInChI=1S/C8H13N7OS2/c1-2-3-15-7(16)12-13-8(15)17-4-5-6(10-9)18-14-11-5/h10H,2-4,9H2,1H3,(H,12,16)
InChIKeyVIUDLIYEIWYYHU-UHFFFAOYSA-N
XLogP0.41
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62883484) is 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nnsc2NN)n[nH]c1=O.
What is the InChIKey of 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VIUDLIYEIWYYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7OS2/c1-2-3-15-7(16)12-13-8(15)17-4-5-6(10-9)18-14-11-5/h10H,2-4,9H2,1H3,(H,12,16).
What are the key properties of 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 287.37 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).