1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C5H5N3O2 — CID 170030147

IUPAC1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C5H5N3O2/c1-3(9)4(10)5-6-2-7-8-5/h2H,1H3,(H,6,7,8)
InChIKeyFCDIPXVLEGPWOI-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.42
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 170030147) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID170030147
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C5H5N3O2/c1-3(9)4(10)5-6-2-7-8-5/h2H,1H3,(H,6,7,8)
InChIKeyFCDIPXVLEGPWOI-UHFFFAOYSA-N
XLogP-0.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 170030147) is 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is FCDIPXVLEGPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2/c1-3(9)4(10)5-6-2-7-8-5/h2H,1H3,(H,6,7,8).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 139.11 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 170030147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).