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

C20H15Cl2F3N6O2 — CID 71146879

IUPAC5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccccc3Cl)n[nH]2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N6O2/c21-12-7-5-11(6-8-12)18-29-31(19(33)30(18)9-15(32)20(23,24)25)10-16-26-17(28-27-16)13-3-1-2-4-14(13)22/h1-8,15,32H,9-10H2,(H,26,27,28)/t15-/m0/s1
InChIKeyQGLQQPXHJMQTAB-HNNXBMFYSA-N
MW499.28 g/mol
LogP3.78
Rot. Bonds6

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

5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 71146879) has the molecular formula C20H15Cl2F3N6O2 and a molecular weight of 499.28 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID71146879
Molecular FormulaC20H15Cl2F3N6O2
Molecular Weight499.28 g/mol
Exact Mass498.06
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccccc3Cl)n[nH]2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N6O2/c21-12-7-5-11(6-8-12)18-29-31(19(33)30(18)9-15(32)20(23,24)25)10-16-26-17(28-27-16)13-3-1-2-4-14(13)22/h1-8,15,32H,9-10H2,(H,26,27,28)/t15-/m0/s1
InChIKeyQGLQQPXHJMQTAB-HNNXBMFYSA-N
XLogP3.78
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 71146879) is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-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)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3ccccc3Cl)n[nH]2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is QGLQQPXHJMQTAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N6O2/c21-12-7-5-11(6-8-12)18-29-31(19(33)30(18)9-15(32)20(23,24)25)10-16-26-17(28-27-16)13-3-1-2-4-14(13)22/h1-8,15,32H,9-10H2,(H,26,27,28)/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 499.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71146879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).