2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde

C17H13ClFN3O2 — CID 143582194

IUPAC2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde
SMILESO=CCn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C17H13ClFN3O2/c18-14-7-5-12(6-8-14)16-20-22(9-10-23)17(24)21(16)11-13-3-1-2-4-15(13)19/h1-8,10H,9,11H2
InChIKeyBNGRETUROCUFRR-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.75
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde

2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde (PubChem CID 143582194) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde
PubChem CID143582194
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde
SMILESO=CCn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C17H13ClFN3O2/c18-14-7-5-12(6-8-14)16-20-22(9-10-23)17(24)21(16)11-13-3-1-2-4-15(13)19/h1-8,10H,9,11H2
InChIKeyBNGRETUROCUFRR-UHFFFAOYSA-N
XLogP2.75
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 52.75
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

[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate
CID 174708611
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
CID 145395332
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
CID 160844188
(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 69074116
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
CID 58012140
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011644
4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629105

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde (CID 143582194) is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde is O=CCn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde?
The InChIKey is BNGRETUROCUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c18-14-7-5-12(6-8-14)16-20-22(9-10-23)17(24)21(16)11-13-3-1-2-4-15(13)19/h1-8,10H,9,11H2.
What are the key properties of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde?
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde has a molecular weight of 345.76 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde is sourced from PubChem (CID 143582194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).