4-(4-methylphenyl)-1,2,4-triazole-3,5-dione

C9H7N3O2 — CID 2760671

IUPAC4-(4-methylphenyl)-1,2,4-triazole-3,5-dione
SMILESCc1ccc(N2C(=O)N=NC2=O)cc1
InChIInChI=1S/C9H7N3O2/c1-6-2-4-7(5-3-6)12-8(13)10-11-9(12)14/h2-5H,1H3
InChIKeyZQMWFABJLXYBSW-UHFFFAOYSA-N
MW189.17 g/mol
LogP2.51
Rot. Bonds1

About 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione

4-(4-methylphenyl)-1,2,4-triazole-3,5-dione (PubChem CID 2760671) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione.

Molecular Properties

Compound Name4-(4-methylphenyl)-1,2,4-triazole-3,5-dione
PubChem CID2760671
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-(4-methylphenyl)-1,2,4-triazole-3,5-dione
SMILESCc1ccc(N2C(=O)N=NC2=O)cc1
InChIInChI=1S/C9H7N3O2/c1-6-2-4-7(5-3-6)12-8(13)10-11-9(12)14/h2-5H,1H3
InChIKeyZQMWFABJLXYBSW-UHFFFAOYSA-N
XLogP2.51
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione?
The IUPAC name of 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione (CID 2760671) is 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione.
What is the SMILES notation for 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione?
The canonical SMILES for 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione is Cc1ccc(N2C(=O)N=NC2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione?
The InChIKey is ZQMWFABJLXYBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-6-2-4-7(5-3-6)12-8(13)10-11-9(12)14/h2-5H,1H3.
What are the key properties of 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione?
4-(4-methylphenyl)-1,2,4-triazole-3,5-dione has a molecular weight of 189.17 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1,2,4-triazole-3,5-dione is sourced from PubChem (CID 2760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).