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

C23H17Cl2F3N4O2 — CID 53378841

IUPAC5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cncc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N4O2/c24-17-7-5-15(6-8-17)21-30-32(22(34)31(21)13-20(33)23(26,27)28)12-14-9-16(11-29-10-14)18-3-1-2-4-19(18)25/h1-11,20,33H,12-13H2
InChIKeyDFUJBPWYCJPYLU-UHFFFAOYSA-N
MW509.32 g/mol
LogP5.05
Rot. Bonds6

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

5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 53378841) has the molecular formula C23H17Cl2F3N4O2 and a molecular weight of 509.32 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID53378841
Molecular FormulaC23H17Cl2F3N4O2
Molecular Weight509.32 g/mol
Exact Mass508.07
IUPAC Name5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cncc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N4O2/c24-17-7-5-15(6-8-17)21-30-32(22(34)31(21)13-20(33)23(26,27)28)12-14-9-16(11-29-10-14)18-3-1-2-4-19(18)25/h1-11,20,33H,12-13H2
InChIKeyDFUJBPWYCJPYLU-UHFFFAOYSA-N
XLogP5.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 53378841) is 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2cncc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is DFUJBPWYCJPYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4O2/c24-17-7-5-15(6-8-17)21-30-32(22(34)31(21)13-20(33)23(26,27)28)12-14-9-16(11-29-10-14)18-3-1-2-4-19(18)25/h1-11,20,33H,12-13H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 509.32 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 53378841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).