4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C20H20F3N5O — CID 54392899

IUPAC4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCNCC3)cc2)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)16-3-1-15(2-4-16)13-28-19(29)27(14-25-28)18-7-5-17(6-8-18)26-11-9-24-10-12-26/h1-8,14,24H,9-13H2
InChIKeyVHXPZRQKXGZKAE-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.51
Rot. Bonds4

About 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 54392899) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID54392899
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCNCC3)cc2)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)16-3-1-15(2-4-16)13-28-19(29)27(14-25-28)18-7-5-17(6-8-18)26-11-9-24-10-12-26/h1-8,14,24H,9-13H2
InChIKeyVHXPZRQKXGZKAE-UHFFFAOYSA-N
XLogP2.51
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 54392899) is 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCNCC3)cc2)cnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is VHXPZRQKXGZKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)16-3-1-15(2-4-16)13-28-19(29)27(14-25-28)18-7-5-17(6-8-18)26-11-9-24-10-12-26/h1-8,14,24H,9-13H2.
What are the key properties of 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 403.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 54392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).