2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde

C16H11N5O2 — CID 86603876

IUPAC2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde
SMILESNc1nc(-c2ccccc2C=O)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C16H11N5O2/c17-16-18-12(11-5-2-1-4-10(11)9-22)8-14-19-15(20-21(14)16)13-6-3-7-23-13/h1-9H,(H2,17,18)
InChIKeyKZDVZIQXORMYFB-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.45
Rot. Bonds3

About 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde

2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde (PubChem CID 86603876) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde
PubChem CID86603876
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde
SMILESNc1nc(-c2ccccc2C=O)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C16H11N5O2/c17-16-18-12(11-5-2-1-4-10(11)9-22)8-14-19-15(20-21(14)16)13-6-3-7-23-13/h1-9H,(H2,17,18)
InChIKeyKZDVZIQXORMYFB-UHFFFAOYSA-N
XLogP2.45
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.45
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 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde?
The IUPAC name of 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde (CID 86603876) is 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde.
What is the SMILES notation for 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde?
The canonical SMILES for 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde is Nc1nc(-c2ccccc2C=O)cc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde?
The InChIKey is KZDVZIQXORMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-16-18-12(11-5-2-1-4-10(11)9-22)8-14-19-15(20-21(14)16)13-6-3-7-23-13/h1-9H,(H2,17,18).
What are the key properties of 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde?
2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde has a molecular weight of 305.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde is sourced from PubChem (CID 86603876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).