3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

C5H9N3OS2 — CID 137187642

IUPAC3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCSCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3OS2/c1-10-2-3-11-5-6-4(9)7-8-5/h2-3H2,1H3,(H2,6,7,8,9)
InChIKeyWTTLFNSFFZZJRG-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.55
Rot. Bonds4

About 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137187642) has the molecular formula C5H9N3OS2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137187642
Molecular FormulaC5H9N3OS2
Molecular Weight191.28 g/mol
Exact Mass191.02
IUPAC Name3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCSCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3OS2/c1-10-2-3-11-5-6-4(9)7-8-5/h2-3H2,1H3,(H2,6,7,8,9)
InChIKeyWTTLFNSFFZZJRG-UHFFFAOYSA-N
XLogP0.55
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137187642) is 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is CSCCSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WTTLFNSFFZZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS2/c1-10-2-3-11-5-6-4(9)7-8-5/h2-3H2,1H3,(H2,6,7,8,9).
What are the key properties of 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 191.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137187642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).