5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde

C13H12F3N3O2 — CID 59287406

IUPAC5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)n1c(C=O)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H12F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-8H,1-2H3
InChIKeyWFLSDPBVKZRRMV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.45
Rot. Bonds3

About 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde

5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde (PubChem CID 59287406) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde
PubChem CID59287406
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)n1c(C=O)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H12F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-8H,1-2H3
InChIKeyWFLSDPBVKZRRMV-UHFFFAOYSA-N
XLogP2.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.45
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

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789682
2,5-Diethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172444079
5-Ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172453856
4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 172457710
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoate
CID 3699470
7-acetyl-2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134793358
2-[3-Ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
CID 15085469
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile
CID 22392635
5-(Bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 44816000

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde (CID 59287406) is 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde is CC(C)n1c(C=O)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde?
The InChIKey is WFLSDPBVKZRRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-8H,1-2H3.
What are the key properties of 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde?
5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde has a molecular weight of 299.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 59287406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).