1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione

C7H9N3O2S — CID 22414245

IUPAC1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
SMILESCC(=O)CC(=O)CSc1ncn[nH]1
InChIInChI=1S/C7H9N3O2S/c1-5(11)2-6(12)3-13-7-8-4-9-10-7/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyPDKRGKGUVHDTMU-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.44
Rot. Bonds5

About 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione

1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione (PubChem CID 22414245) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
PubChem CID22414245
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
SMILESCC(=O)CC(=O)CSc1ncn[nH]1
InChIInChI=1S/C7H9N3O2S/c1-5(11)2-6(12)3-13-7-8-4-9-10-7/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyPDKRGKGUVHDTMU-UHFFFAOYSA-N
XLogP0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione (CID 22414245) is 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione is CC(=O)CC(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione?
The InChIKey is PDKRGKGUVHDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-5(11)2-6(12)3-13-7-8-4-9-10-7/h4H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione?
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione has a molecular weight of 199.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione is sourced from PubChem (CID 22414245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).