5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde

C24H18Cl3F3N4O2 — CID 174764793

IUPAC5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cncc(-c3cccc(Cl)c3Cl)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C24H18Cl3F3N4O2/c25-17-6-4-15(5-7-17)23-32-34(21(13-35)33(23)12-20(36)24(28,29)30)11-14-8-16(10-31-9-14)18-2-1-3-19(26)22(18)27/h1-10,13,20-21,36H,11-12H2/t20-,21?/m0/s1
InChIKeyRHTQSTZWLGBFCE-BGERDNNASA-N
MW557.79 g/mol
LogP5.64
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde

5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (PubChem CID 174764793) has the molecular formula C24H18Cl3F3N4O2 and a molecular weight of 557.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
PubChem CID174764793
Molecular FormulaC24H18Cl3F3N4O2
Molecular Weight557.79 g/mol
Exact Mass556.04
IUPAC Name5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cncc(-c3cccc(Cl)c3Cl)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C24H18Cl3F3N4O2/c25-17-6-4-15(5-7-17)23-32-34(21(13-35)33(23)12-20(36)24(28,29)30)11-14-8-16(10-31-9-14)18-2-1-3-19(26)22(18)27/h1-10,13,20-21,36H,11-12H2/t20-,21?/m0/s1
InChIKeyRHTQSTZWLGBFCE-BGERDNNASA-N
XLogP5.64
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (CID 174764793) is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is O=CC1N(Cc2cncc(-c3cccc(Cl)c3Cl)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is RHTQSTZWLGBFCE-BGERDNNASA-N. The full InChI is InChI=1S/C24H18Cl3F3N4O2/c25-17-6-4-15(5-7-17)23-32-34(21(13-35)33(23)12-20(36)24(28,29)30)11-14-8-16(10-31-9-14)18-2-1-3-19(26)22(18)27/h1-10,13,20-21,36H,11-12H2/t20-,21?/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 557.79 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174764793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).