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

C7H10N6OS2 — CID 62882776

IUPAC3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nnsc2N)n[nH]c1=O
InChIInChI=1S/C7H10N6OS2/c1-2-13-6(14)10-11-7(13)15-3-4-5(8)16-12-9-4/h2-3,8H2,1H3,(H,10,14)
InChIKeyDZBZKPXMWWWUEG-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.32
Rot. Bonds4

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

3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882776) has the molecular formula C7H10N6OS2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882776
Molecular FormulaC7H10N6OS2
Molecular Weight258.33 g/mol
Exact Mass258.04
IUPAC Name3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nnsc2N)n[nH]c1=O
InChIInChI=1S/C7H10N6OS2/c1-2-13-6(14)10-11-7(13)15-3-4-5(8)16-12-9-4/h2-3,8H2,1H3,(H,10,14)
InChIKeyDZBZKPXMWWWUEG-UHFFFAOYSA-N
XLogP0.32
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.32
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882776) is 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2nnsc2N)n[nH]c1=O.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DZBZKPXMWWWUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6OS2/c1-2-13-6(14)10-11-7(13)15-3-4-5(8)16-12-9-4/h2-3,8H2,1H3,(H,10,14).
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(5-aminothiadiazol-4-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.33 g/mol, XLogP of 0.32, 4 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).