5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde

C17H12N4O2 — CID 138965497

IUPAC5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(Cn2cc(-c3cnc4ccccc4c3)nn2)o1
InChIInChI=1S/C17H12N4O2/c22-11-15-6-5-14(23-15)9-21-10-17(19-20-21)13-7-12-3-1-2-4-16(12)18-8-13/h1-8,10-11H,9H2
InChIKeyDTQAVGTWLTVZLO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.95
Rot. Bonds4

About 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde

5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde (PubChem CID 138965497) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde
PubChem CID138965497
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(Cn2cc(-c3cnc4ccccc4c3)nn2)o1
InChIInChI=1S/C17H12N4O2/c22-11-15-6-5-14(23-15)9-21-10-17(19-20-21)13-7-12-3-1-2-4-16(12)18-8-13/h1-8,10-11H,9H2
InChIKeyDTQAVGTWLTVZLO-UHFFFAOYSA-N
XLogP2.95
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde (CID 138965497) is 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde is O=Cc1ccc(Cn2cc(-c3cnc4ccccc4c3)nn2)o1.
What is the InChIKey of 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde?
The InChIKey is DTQAVGTWLTVZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c22-11-15-6-5-14(23-15)9-21-10-17(19-20-21)13-7-12-3-1-2-4-16(12)18-8-13/h1-8,10-11H,9H2.
What are the key properties of 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde?
5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde has a molecular weight of 304.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 138965497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).