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

C20H19F4N5O — CID 22122356

IUPAC4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCNCC3)c(F)c2)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4N5O/c21-17-11-16(5-6-18(17)27-9-7-25-8-10-27)28-13-26-29(19(28)30)12-14-1-3-15(4-2-14)20(22,23)24/h1-6,11,13,25H,7-10,12H2
InChIKeyAAEMFSIEXGODIH-UHFFFAOYSA-N
MW421.40 g/mol
LogP2.65
Rot. Bonds4

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

4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 22122356) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID22122356
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCNCC3)c(F)c2)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4N5O/c21-17-11-16(5-6-18(17)27-9-7-25-8-10-27)28-13-26-29(19(28)30)12-14-1-3-15(4-2-14)20(22,23)24/h1-6,11,13,25H,7-10,12H2
InChIKeyAAEMFSIEXGODIH-UHFFFAOYSA-N
XLogP2.65
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.65
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-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 22122356) is 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCNCC3)c(F)c2)cnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is AAEMFSIEXGODIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c21-17-11-16(5-6-18(17)27-9-7-25-8-10-27)28-13-26-29(19(28)30)12-14-1-3-15(4-2-14)20(22,23)24/h1-6,11,13,25H,7-10,12H2.
What are the key properties of 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 421.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 22122356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).