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

C25H24Cl2F3N7O3 — CID 142564031

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC1(O)CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C25H24Cl2F3N7O3/c1-24(40)10-11-34(14-24)22-31-20(32-37(22)18-5-3-2-4-17(18)27)13-36-23(39)35(12-19(38)25(28,29)30)21(33-36)15-6-8-16(26)9-7-15/h2-9,19,38,40H,10-14H2,1H3/t19-,24?/m0/s1
InChIKeyWHAFCNFIBJMNEE-XGLRFROISA-N
MW598.41 g/mol
LogP3.53
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564031) has the molecular formula C25H24Cl2F3N7O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564031
Molecular FormulaC25H24Cl2F3N7O3
Molecular Weight598.41 g/mol
Exact Mass597.13
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC1(O)CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C25H24Cl2F3N7O3/c1-24(40)10-11-34(14-24)22-31-20(32-37(22)18-5-3-2-4-17(18)27)13-36-23(39)35(12-19(38)25(28,29)30)21(33-36)15-6-8-16(26)9-7-15/h2-9,19,38,40H,10-14H2,1H3/t19-,24?/m0/s1
InChIKeyWHAFCNFIBJMNEE-XGLRFROISA-N
XLogP3.53
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564031) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC1(O)CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is WHAFCNFIBJMNEE-XGLRFROISA-N. The full InChI is InChI=1S/C25H24Cl2F3N7O3/c1-24(40)10-11-34(14-24)22-31-20(32-37(22)18-5-3-2-4-17(18)27)13-36-23(39)35(12-19(38)25(28,29)30)21(33-36)15-6-8-16(26)9-7-15/h2-9,19,38,40H,10-14H2,1H3/t19-,24?/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-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-hydroxy-3-methylpyrrolidin-1-yl)-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 598.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 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-hydroxy-3-methylpyrrolidin-1-yl)-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 142564031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).