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

C25H22Cl2F3N7O4 — CID 142564304

IUPAC5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C25H22Cl2F3N7O4/c26-16-6-4-15(5-7-16)21-33-36(24(40)35(21)13-19(38)25(28,29)30)14-20-31-22(23(39)34-8-10-41-11-9-34)37(32-20)18-3-1-2-17(27)12-18/h1-7,12,19,38H,8-11,13-14H2/t19-/m0/s1
InChIKeyBDWSKCDRKRPKRX-IBGZPJMESA-N
MW612.40 g/mol
LogP3.04
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564304) has the molecular formula C25H22Cl2F3N7O4 and a molecular weight of 612.40 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564304
Molecular FormulaC25H22Cl2F3N7O4
Molecular Weight612.40 g/mol
Exact Mass611.11
IUPAC Name5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C25H22Cl2F3N7O4/c26-16-6-4-15(5-7-16)21-33-36(24(40)35(21)13-19(38)25(28,29)30)14-20-31-22(23(39)34-8-10-41-11-9-34)37(32-20)18-3-1-2-17(27)12-18/h1-7,12,19,38H,8-11,13-14H2/t19-/m0/s1
InChIKeyBDWSKCDRKRPKRX-IBGZPJMESA-N
XLogP3.04
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564304) is 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=C(c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is BDWSKCDRKRPKRX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22Cl2F3N7O4/c26-16-6-4-15(5-7-16)21-33-36(24(40)35(21)13-19(38)25(28,29)30)14-20-31-22(23(39)34-8-10-41-11-9-34)37(32-20)18-3-1-2-17(27)12-18/h1-7,12,19,38H,8-11,13-14H2/t19-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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 612.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(morpholine-4-carbonyl)-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 142564304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).