4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione

C6H7N5O2 — CID 107409789

IUPAC4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1Cc1ncc[nH]1
InChIInChI=1S/C6H7N5O2/c12-5-9-10-6(13)11(5)3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,12)(H,10,13)
InChIKeyZSABXNWZHGHSDJ-UHFFFAOYSA-N
MW181.16 g/mol
LogP-1.36
Rot. Bonds2

About 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione

4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409789) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409789
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1Cc1ncc[nH]1
InChIInChI=1S/C6H7N5O2/c12-5-9-10-6(13)11(5)3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,12)(H,10,13)
InChIKeyZSABXNWZHGHSDJ-UHFFFAOYSA-N
XLogP-1.36
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione (CID 107409789) is 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1Cc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is ZSABXNWZHGHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2/c12-5-9-10-6(13)11(5)3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,12)(H,10,13).
What are the key properties of 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione?
4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 181.16 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).