4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

C20H20F3N5O2 — CID 15035599

IUPAC4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)cnn1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-19(30)27(14-24-28)17-3-1-15(2-4-17)25-9-11-26(12-10-25)16-5-7-18(29)8-6-16/h1-8,14,29H,9-13H2
InChIKeyAUKPGBCFNMXRKW-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.63
Rot. Bonds4

About 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (PubChem CID 15035599) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
PubChem CID15035599
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)cnn1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-19(30)27(14-24-28)17-3-1-15(2-4-17)25-9-11-26(12-10-25)16-5-7-18(29)8-6-16/h1-8,14,29H,9-13H2
InChIKeyAUKPGBCFNMXRKW-UHFFFAOYSA-N
XLogP2.63
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (CID 15035599) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)cnn1CC(F)(F)F.
What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is AUKPGBCFNMXRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-19(30)27(14-24-28)17-3-1-15(2-4-17)25-9-11-26(12-10-25)16-5-7-18(29)8-6-16/h1-8,14,29H,9-13H2.
What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 419.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 15035599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).