5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde

C23H17Cl3F3N5O2 — CID 174764389

IUPAC5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cc(-c3cccc(Cl)c3Cl)ncn2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H17Cl3F3N5O2/c24-14-6-4-13(5-7-14)22-32-34(20(11-35)33(22)10-19(36)23(27,28)29)9-15-8-18(31-12-30-15)16-2-1-3-17(25)21(16)26/h1-8,11-12,19-20,36H,9-10H2/t19-,20?/m0/s1
InChIKeyBICNHOSNUGHSMJ-XJDOXCRVSA-N
MW558.78 g/mol
LogP5.03
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde

5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (PubChem CID 174764389) has the molecular formula C23H17Cl3F3N5O2 and a molecular weight of 558.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
PubChem CID174764389
Molecular FormulaC23H17Cl3F3N5O2
Molecular Weight558.78 g/mol
Exact Mass557.04
IUPAC Name5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cc(-c3cccc(Cl)c3Cl)ncn2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H17Cl3F3N5O2/c24-14-6-4-13(5-7-14)22-32-34(20(11-35)33(22)10-19(36)23(27,28)29)9-15-8-18(31-12-30-15)16-2-1-3-17(25)21(16)26/h1-8,11-12,19-20,36H,9-10H2/t19-,20?/m0/s1
InChIKeyBICNHOSNUGHSMJ-XJDOXCRVSA-N
XLogP5.03
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (CID 174764389) is 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]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-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is O=CC1N(Cc2cc(-c3cccc(Cl)c3Cl)ncn2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is BICNHOSNUGHSMJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H17Cl3F3N5O2/c24-14-6-4-13(5-7-14)22-32-34(20(11-35)33(22)10-19(36)23(27,28)29)9-15-8-18(31-12-30-15)16-2-1-3-17(25)21(16)26/h1-8,11-12,19-20,36H,9-10H2/t19-,20?/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 558.78 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[6-(2,3-dichlorophenyl)pyrimidin-4-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174764389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).