6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione

C5H4N6O2 — CID 165354153

IUPAC6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(-n2cnnc2)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N6O2/c12-4-8-3(9-5(13)10-4)11-1-6-7-2-11/h1-2H,(H2,8,9,10,12,13)
InChIKeyZYLUAFUDUWGMDT-UHFFFAOYSA-N
MW180.13 g/mol
LogP-1.96
Rot. Bonds1

About 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione

6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione (PubChem CID 165354153) has the molecular formula C5H4N6O2 and a molecular weight of 180.13 g/mol. Its IUPAC name is 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione
PubChem CID165354153
Molecular FormulaC5H4N6O2
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Name6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(-n2cnnc2)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N6O2/c12-4-8-3(9-5(13)10-4)11-1-6-7-2-11/h1-2H,(H2,8,9,10,12,13)
InChIKeyZYLUAFUDUWGMDT-UHFFFAOYSA-N
XLogP-1.96
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione (CID 165354153) is 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione is O=c1nc(-n2cnnc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione?
The InChIKey is ZYLUAFUDUWGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6O2/c12-4-8-3(9-5(13)10-4)11-1-6-7-2-11/h1-2H,(H2,8,9,10,12,13).
What are the key properties of 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione?
6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione has a molecular weight of 180.13 g/mol, XLogP of -1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-4-yl)-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 165354153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).