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

C24H22Cl2F3N7O3 — CID 155045409

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCC(O)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C24H22Cl2F3N7O3/c25-15-7-5-14(6-8-15)21-32-35(23(39)34(21)12-19(38)24(27,28)29)13-20-30-22(33-10-9-16(37)11-33)36(31-20)18-4-2-1-3-17(18)26/h1-8,16,19,37-38H,9-13H2
InChIKeyBPMXHHUJJYYDGK-UHFFFAOYSA-N
MW584.39 g/mol
LogP3.14
Rot. Bonds7

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

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155045409) has the molecular formula C24H22Cl2F3N7O3 and a molecular weight of 584.39 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID155045409
Molecular FormulaC24H22Cl2F3N7O3
Molecular Weight584.39 g/mol
Exact Mass583.11
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCC(O)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C24H22Cl2F3N7O3/c25-15-7-5-14(6-8-15)21-32-35(23(39)34(21)12-19(38)24(27,28)29)13-20-30-22(33-10-9-16(37)11-33)36(31-20)18-4-2-1-3-17(18)26/h1-8,16,19,37-38H,9-13H2
InChIKeyBPMXHHUJJYYDGK-UHFFFAOYSA-N
XLogP3.14
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(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-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155045409) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(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-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(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-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(N3CCC(O)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is BPMXHHUJJYYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N7O3/c25-15-7-5-14(6-8-15)21-32-35(23(39)34(21)12-19(38)24(27,28)29)13-20-30-22(33-10-9-16(37)11-33)36(31-20)18-4-2-1-3-17(18)26/h1-8,16,19,37-38H,9-13H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 584.39 g/mol, XLogP of 3.14, 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-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).