4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one

C11H9N5O — CID 10704484

IUPAC4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C11H9N5O/c17-11-14-13-8-16(11)10-3-1-9(2-4-10)15-6-5-12-7-15/h1-8H,(H,14,17)
InChIKeyKHKSBWBWSWKEFH-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.75
Rot. Bonds2

About 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one

4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 10704484) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID10704484
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C11H9N5O/c17-11-14-13-8-16(11)10-3-1-9(2-4-10)15-6-5-12-7-15/h1-8H,(H,14,17)
InChIKeyKHKSBWBWSWKEFH-UHFFFAOYSA-N
XLogP0.75
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one (CID 10704484) is 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KHKSBWBWSWKEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c17-11-14-13-8-16(11)10-3-1-9(2-4-10)15-6-5-12-7-15/h1-8H,(H,14,17).
What are the key properties of 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one?
4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 227.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10704484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).