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

C23H19Cl2F6N7O3 — CID 154621996

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(NCC(O)C(F)(F)F)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H19Cl2F6N7O3/c24-13-7-5-12(6-8-13)19-35-37(21(41)36(19)10-17(40)23(29,30)31)11-18-33-20(32-9-16(39)22(26,27)28)38(34-18)15-4-2-1-3-14(15)25/h1-8,16-17,39-40H,9-11H2,(H,32,33,34)/t16?,17-/m0/s1
InChIKeyMYSBBXZYQKKZNZ-DJNXLDHESA-N
MW626.35 g/mol
LogP3.91
Rot. Bonds9

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

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 154621996) has the molecular formula C23H19Cl2F6N7O3 and a molecular weight of 626.35 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID154621996
Molecular FormulaC23H19Cl2F6N7O3
Molecular Weight626.35 g/mol
Exact Mass625.08
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(NCC(O)C(F)(F)F)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H19Cl2F6N7O3/c24-13-7-5-12(6-8-13)19-35-37(21(41)36(19)10-17(40)23(29,30)31)11-18-33-20(32-9-16(39)22(26,27)28)38(34-18)15-4-2-1-3-14(15)25/h1-8,16-17,39-40H,9-11H2,(H,32,33,34)/t16?,17-/m0/s1
InChIKeyMYSBBXZYQKKZNZ-DJNXLDHESA-N
XLogP3.91
TPSA123.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.35
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 154621996) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-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-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(NCC(O)C(F)(F)F)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is MYSBBXZYQKKZNZ-DJNXLDHESA-N. The full InChI is InChI=1S/C23H19Cl2F6N7O3/c24-13-7-5-12(6-8-13)19-35-37(21(41)36(19)10-17(40)23(29,30)31)11-18-33-20(32-9-16(39)22(26,27)28)38(34-18)15-4-2-1-3-14(15)25/h1-8,16-17,39-40H,9-11H2,(H,32,33,34)/t16?,17-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 626.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 154621996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).