4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde

C18H12N4O — CID 86630656

IUPAC4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2nc3ncnn3cc2-c2ccccc2)cc1
InChIInChI=1S/C18H12N4O/c23-11-13-6-8-15(9-7-13)17-16(14-4-2-1-3-5-14)10-22-18(21-17)19-12-20-22/h1-12H
InChIKeyJAJGIUNOEKWKGJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.27
Rot. Bonds3

About 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde

4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde (PubChem CID 86630656) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
PubChem CID86630656
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2nc3ncnn3cc2-c2ccccc2)cc1
InChIInChI=1S/C18H12N4O/c23-11-13-6-8-15(9-7-13)17-16(14-4-2-1-3-5-14)10-22-18(21-17)19-12-20-22/h1-12H
InChIKeyJAJGIUNOEKWKGJ-UHFFFAOYSA-N
XLogP3.27
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
CID 87561545
7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 87616611
4-[6-phenyl-2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]benzaldehyde
CID 86703036
4-(2-cyclopropyl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
CID 86703037
4-(2-chloro-4-phenylpyrimidin-5-yl)benzaldehyde
CID 143144222
methyl 7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 86703062
methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 86630701
4-(5-methyl-6-phenylimidazo[1,2-a]pyrimidin-7-yl)benzaldehyde
CID 86630668
1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine
CID 46927471
4-[2-methyl-5-(methylamino)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]benzaldehyde
CID 86703055
1-[4-(6-phenyl-2-pyrazin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine
CID 46927620
2,6-diphenyl-3,5-bis(4-phenylphenyl)pyridine
CID 122233247

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde?
The IUPAC name of 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde (CID 86630656) is 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde?
The canonical SMILES for 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde is O=Cc1ccc(-c2nc3ncnn3cc2-c2ccccc2)cc1.
What is the InChIKey of 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde?
The InChIKey is JAJGIUNOEKWKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c23-11-13-6-8-15(9-7-13)17-16(14-4-2-1-3-5-14)10-22-18(21-17)19-12-20-22/h1-12H.
What are the key properties of 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde?
4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde has a molecular weight of 300.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde is sourced from PubChem (CID 86630656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).