5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde

C12H8FN5OS — CID 82221315

IUPAC5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1nnc(-n2nnc(C=O)c2-c2cccc(F)c2)s1
InChIInChI=1S/C12H8FN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3
InChIKeyMIGAMKXRZUWYFD-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.05
Rot. Bonds3

About 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde

5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82221315) has the molecular formula C12H8FN5OS and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82221315
Molecular FormulaC12H8FN5OS
Molecular Weight289.30 g/mol
Exact Mass289.04
IUPAC Name5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1nnc(-n2nnc(C=O)c2-c2cccc(F)c2)s1
InChIInChI=1S/C12H8FN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3
InChIKeyMIGAMKXRZUWYFD-UHFFFAOYSA-N
XLogP2.05
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
CID 94937799
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
[1-(3,5-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanol
CID 82198742

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde (CID 82221315) is 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde is Cc1nnc(-n2nnc(C=O)c2-c2cccc(F)c2)s1.
What is the InChIKey of 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is MIGAMKXRZUWYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3.
What are the key properties of 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 289.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).