4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one

C17H13ClN6O — CID 155806932

IUPAC4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccc(Cl)cc3)n[nH]2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN6O/c18-13-8-6-12(7-9-13)16-20-15(21-22-16)10-23-11-19-24(17(23)25)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,21,22)
InChIKeyUFYQZLHUKZVCOG-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.52
Rot. Bonds4

About 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one

4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one (PubChem CID 155806932) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one
PubChem CID155806932
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccc(Cl)cc3)n[nH]2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN6O/c18-13-8-6-12(7-9-13)16-20-15(21-22-16)10-23-11-19-24(17(23)25)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,21,22)
InChIKeyUFYQZLHUKZVCOG-UHFFFAOYSA-N
XLogP2.52
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one (CID 155806932) is 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3ccc(Cl)cc3)n[nH]2)cnn1-c1ccccc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is UFYQZLHUKZVCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-13-8-6-12(7-9-13)16-20-15(21-22-16)10-23-11-19-24(17(23)25)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,21,22).
What are the key properties of 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one?
4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 352.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155806932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).