5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde

C12H11F2N3O — CID 82207015

IUPAC5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(C=O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O/c1-7(2)17-12(11(6-18)15-16-17)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3
InChIKeyCWANYWVNXWPSSJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.62
Rot. Bonds3

About 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde

5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82207015) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde
PubChem CID82207015
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(C=O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O/c1-7(2)17-12(11(6-18)15-16-17)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3
InChIKeyCWANYWVNXWPSSJ-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196544
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
CID 105492399
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
5-(3,4-difluorophenyl)thiophene-2-carbaldehyde
CID 43153943
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94943326
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde (CID 82207015) is 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde is CC(C)n1nnc(C=O)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is CWANYWVNXWPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-7(2)17-12(11(6-18)15-16-17)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde?
5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 251.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82207015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).