2,5-diphenyl-4H-1,2,4-triazol-3-one

C14H11N3O — CID 135538597

IUPAC2,5-diphenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C14H11N3O/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)
InChIKeyQULVOSFFSAYNEF-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.23
Rot. Bonds2

About 2,5-diphenyl-4H-1,2,4-triazol-3-one

2,5-diphenyl-4H-1,2,4-triazol-3-one (PubChem CID 135538597) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 2,5-diphenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-diphenyl-4H-1,2,4-triazol-3-one
PubChem CID135538597
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name2,5-diphenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C14H11N3O/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)
InChIKeyQULVOSFFSAYNEF-UHFFFAOYSA-N
XLogP2.23
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2,5-diphenyl-4H-1,2,4-triazol-3-one (CID 135538597) is 2,5-diphenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-diphenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-diphenyl-4H-1,2,4-triazol-3-one is O=c1[nH]c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 2,5-diphenyl-4H-1,2,4-triazol-3-one?
The InChIKey is QULVOSFFSAYNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18).
What are the key properties of 2,5-diphenyl-4H-1,2,4-triazol-3-one?
2,5-diphenyl-4H-1,2,4-triazol-3-one has a molecular weight of 237.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135538597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).