3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one

C2H3N3OS — CID 170923467

IUPAC3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(S)N1
InChIInChI=1S/C2H3N3OS/c6-1-3-2(7)5-4-1/h2,7H,(H,3,6)
InChIKeyAUFONYCXTNDBNR-UHFFFAOYSA-N
MW117.13 g/mol
LogP0.38
Rot. Bonds

About 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one

3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170923467) has the molecular formula C2H3N3OS and a molecular weight of 117.13 g/mol. Its IUPAC name is 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID170923467
Molecular FormulaC2H3N3OS
Molecular Weight117.13 g/mol
Exact Mass117.00
IUPAC Name3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(S)N1
InChIInChI=1S/C2H3N3OS/c6-1-3-2(7)5-4-1/h2,7H,(H,3,6)
InChIKeyAUFONYCXTNDBNR-UHFFFAOYSA-N
XLogP0.38
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydro-1,2,4-triazol-5-one
CID 22446592
[Amino(sulfanyl)methyl]urea
CID 21113651

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one (CID 170923467) is 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one is O=C1N=NC(S)N1.
What is the InChIKey of 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AUFONYCXTNDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3OS/c6-1-3-2(7)5-4-1/h2,7H,(H,3,6).
What are the key properties of 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one?
3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 117.13 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170923467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).