4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione

C5H5N5O2 — CID 146136495

IUPAC4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C5H5N5O2/c11-4-8-9-5(12)10(4)3-1-2-6-7-3/h1-2H,(H,6,7)(H,8,11)(H,9,12)
InChIKeyKKBFTNKGNQXEIL-UHFFFAOYSA-N
MW167.13 g/mol
LogP-1.42
Rot. Bonds1

About 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione

4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione (PubChem CID 146136495) has the molecular formula C5H5N5O2 and a molecular weight of 167.13 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione
PubChem CID146136495
Molecular FormulaC5H5N5O2
Molecular Weight167.13 g/mol
Exact Mass167.04
IUPAC Name4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C5H5N5O2/c11-4-8-9-5(12)10(4)3-1-2-6-7-3/h1-2H,(H,6,7)(H,8,11)(H,9,12)
InChIKeyKKBFTNKGNQXEIL-UHFFFAOYSA-N
XLogP-1.42
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione (CID 146136495) is 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is KKBFTNKGNQXEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2/c11-4-8-9-5(12)10(4)3-1-2-6-7-3/h1-2H,(H,6,7)(H,8,11)(H,9,12).
What are the key properties of 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione?
4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 167.13 g/mol, XLogP of -1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-5-yl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 146136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).