3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde

C19H17FN4O2 — CID 155143412

IUPAC3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
SMILESO=Cc1cc(-n2cc(-c3ccc(N4CCCC4)cc3)nn2)cc(F)c1O
InChIInChI=1S/C19H17FN4O2/c20-17-10-16(9-14(12-25)19(17)26)24-11-18(21-22-24)13-3-5-15(6-4-13)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8H2
InChIKeyDTFNQHQQMXDYFA-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.19
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde (PubChem CID 155143412) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
PubChem CID155143412
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
SMILESO=Cc1cc(-n2cc(-c3ccc(N4CCCC4)cc3)nn2)cc(F)c1O
InChIInChI=1S/C19H17FN4O2/c20-17-10-16(9-14(12-25)19(17)26)24-11-18(21-22-24)13-3-5-15(6-4-13)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8H2
InChIKeyDTFNQHQQMXDYFA-UHFFFAOYSA-N
XLogP3.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155143472
5-[4-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-fluoro-2-hydroxybenzaldehyde
CID 155155270
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-[4-(4-fluorophenyl)triazol-1-yl]phenol
CID 122501207
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
1-(3,4-difluorophenyl)triazole-4-carbaldehyde
CID 66215414
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde (CID 155143412) is 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde is O=Cc1cc(-n2cc(-c3ccc(N4CCCC4)cc3)nn2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde?
The InChIKey is DTFNQHQQMXDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-17-10-16(9-14(12-25)19(17)26)24-11-18(21-22-24)13-3-5-15(6-4-13)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde has a molecular weight of 352.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde is sourced from PubChem (CID 155143412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).