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

C24H18Cl2F3N3O2 — CID 53378951

IUPAC5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C24H18Cl2F3N3O2/c25-18-10-8-16(9-11-18)22-30-32(23(34)31(22)14-21(33)24(27,28)29)13-15-4-3-5-17(12-15)19-6-1-2-7-20(19)26/h1-12,21,33H,13-14H2
InChIKeyBSYIUTMEBAJKRA-UHFFFAOYSA-N
MW508.33 g/mol
LogP5.66
Rot. Bonds6

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

5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 53378951) has the molecular formula C24H18Cl2F3N3O2 and a molecular weight of 508.33 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID53378951
Molecular FormulaC24H18Cl2F3N3O2
Molecular Weight508.33 g/mol
Exact Mass507.07
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C24H18Cl2F3N3O2/c25-18-10-8-16(9-11-18)22-30-32(23(34)31(22)14-21(33)24(27,28)29)13-15-4-3-5-17(12-15)19-6-1-2-7-20(19)26/h1-12,21,33H,13-14H2
InChIKeyBSYIUTMEBAJKRA-UHFFFAOYSA-N
XLogP5.66
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 53378951) is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2cccc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is BSYIUTMEBAJKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O2/c25-18-10-8-16(9-11-18)22-30-32(23(34)31(22)14-21(33)24(27,28)29)13-15-4-3-5-17(12-15)19-6-1-2-7-20(19)26/h1-12,21,33H,13-14H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 508.33 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)phenyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 53378951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).