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

C21H19N5O — CID 87561545

IUPAC4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
SMILESCC(C)Nc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C21H19N5O/c1-14(2)22-20-24-21-23-19(17-10-8-15(13-27)9-11-17)18(12-26(21)25-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,25)
InChIKeyNRGMWGQEOLXKHL-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.09
Rot. Bonds5

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

4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde (PubChem CID 87561545) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
PubChem CID87561545
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
SMILESCC(C)Nc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C21H19N5O/c1-14(2)22-20-24-21-23-19(17-10-8-15(13-27)9-11-17)18(12-26(21)25-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,25)
InChIKeyNRGMWGQEOLXKHL-UHFFFAOYSA-N
XLogP4.09
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.09
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 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The IUPAC name of 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde (CID 87561545) is 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The canonical SMILES for 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde is CC(C)Nc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The InChIKey is NRGMWGQEOLXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14(2)22-20-24-21-23-19(17-10-8-15(13-27)9-11-17)18(12-26(21)25-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,25).
What are the key properties of 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde has a molecular weight of 357.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 87561545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).