5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C23H23Cl2F3N8O3 — CID 155045447

IUPAC5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H23Cl2F3N8O3/c1-22(2,39)12-30-20-31-17(32-36(20)19-15(25)4-3-9-29-19)11-35-21(38)34(10-16(37)23(26,27)28)18(33-35)13-5-7-14(24)8-6-13/h3-9,16,37,39H,10-12H2,1-2H3,(H,30,31,32)
InChIKeyDPWOYNXGJHHYCF-UHFFFAOYSA-N
MW587.39 g/mol
LogP3.15
Rot. Bonds9

About 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155045447) has the molecular formula C23H23Cl2F3N8O3 and a molecular weight of 587.39 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID155045447
Molecular FormulaC23H23Cl2F3N8O3
Molecular Weight587.39 g/mol
Exact Mass586.12
IUPAC Name5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H23Cl2F3N8O3/c1-22(2,39)12-30-20-31-17(32-36(20)19-15(25)4-3-9-29-19)11-35-21(38)34(10-16(37)23(26,27)28)18(33-35)13-5-7-14(24)8-6-13/h3-9,16,37,39H,10-12H2,1-2H3,(H,30,31,32)
InChIKeyDPWOYNXGJHHYCF-UHFFFAOYSA-N
XLogP3.15
TPSA135.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(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-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155045447) is 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC(C)(O)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is DPWOYNXGJHHYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N8O3/c1-22(2,39)12-30-20-31-17(32-36(20)19-15(25)4-3-9-29-19)11-35-21(38)34(10-16(37)23(26,27)28)18(33-35)13-5-7-14(24)8-6-13/h3-9,16,37,39H,10-12H2,1-2H3,(H,30,31,32).
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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 587.39 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-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 155045447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).