4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde

C22H16N4O2 — CID 136614728

IUPAC4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde
SMILESNc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C=O)cc3)n2)c(O)c1
InChIInChI=1S/C22H16N4O2/c23-17-10-11-18(19(28)12-17)22-25-20(15-4-2-1-3-5-15)24-21(26-22)16-8-6-14(13-27)7-9-16/h1-13,28H,23H2
InChIKeyMXRLHCKRTPBNRU-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.97
Rot. Bonds4

About 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde

4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde (PubChem CID 136614728) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde
PubChem CID136614728
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde
SMILESNc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C=O)cc3)n2)c(O)c1
InChIInChI=1S/C22H16N4O2/c23-17-10-11-18(19(28)12-17)22-25-20(15-4-2-1-3-5-15)24-21(26-22)16-8-6-14(13-27)7-9-16/h1-13,28H,23H2
InChIKeyMXRLHCKRTPBNRU-UHFFFAOYSA-N
XLogP3.97
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde?
The IUPAC name of 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde (CID 136614728) is 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde is Nc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C=O)cc3)n2)c(O)c1.
What is the InChIKey of 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde?
The InChIKey is MXRLHCKRTPBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c23-17-10-11-18(19(28)12-17)22-25-20(15-4-2-1-3-5-15)24-21(26-22)16-8-6-14(13-27)7-9-16/h1-13,28H,23H2.
What are the key properties of 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde?
4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde has a molecular weight of 368.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzaldehyde is sourced from PubChem (CID 136614728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).