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

C23H22ClF3N6O3 — CID 121301518

IUPAC5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1cccc(-n2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nc2C(C)O)c1
InChIInChI=1S/C23H22ClF3N6O3/c1-13-4-3-5-17(10-13)33-20(14(2)34)28-19(29-33)12-32-22(36)31(11-18(35)23(25,26)27)21(30-32)15-6-8-16(24)9-7-15/h3-10,14,18,34-35H,11-12H2,1-2H3/t14?,18-/m0/s1
InChIKeyKGRZMUFPGFQNNU-IBYPIGCZSA-N
MW522.92 g/mol
LogP3.28
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 121301518) has the molecular formula C23H22ClF3N6O3 and a molecular weight of 522.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID121301518
Molecular FormulaC23H22ClF3N6O3
Molecular Weight522.92 g/mol
Exact Mass522.14
IUPAC Name5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1cccc(-n2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nc2C(C)O)c1
InChIInChI=1S/C23H22ClF3N6O3/c1-13-4-3-5-17(10-13)33-20(14(2)34)28-19(29-33)12-32-22(36)31(11-18(35)23(25,26)27)21(30-32)15-6-8-16(24)9-7-15/h3-10,14,18,34-35H,11-12H2,1-2H3/t14?,18-/m0/s1
InChIKeyKGRZMUFPGFQNNU-IBYPIGCZSA-N
XLogP3.28
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 121301518) is 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is Cc1cccc(-n2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nc2C(C)O)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is KGRZMUFPGFQNNU-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3/c1-13-4-3-5-17(10-13)33-20(14(2)34)28-19(29-33)12-32-22(36)31(11-18(35)23(25,26)27)21(30-32)15-6-8-16(24)9-7-15/h3-10,14,18,34-35H,11-12H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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 522.92 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[5-(1-hydroxyethyl)-1-(3-methylphenyl)-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 121301518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).