1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde

C11H7ClF3N3O — CID 82196334

IUPAC1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCc1ccc(Cl)cc1-n1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O/c1-6-2-3-7(12)4-9(6)18-10(11(13,14)15)8(5-19)16-17-18/h2-5H,1H3
InChIKeySVWKWUOAKWJJRH-UHFFFAOYSA-N
MW289.64 g/mol
LogP3.06
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde

1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82196334) has the molecular formula C11H7ClF3N3O and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82196334
Molecular FormulaC11H7ClF3N3O
Molecular Weight289.64 g/mol
Exact Mass289.02
IUPAC Name1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCc1ccc(Cl)cc1-n1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O/c1-6-2-3-7(12)4-9(6)18-10(11(13,14)15)8(5-19)16-17-18/h2-5H,1H3
InChIKeySVWKWUOAKWJJRH-UHFFFAOYSA-N
XLogP3.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 53.06
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

[1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazol-4-yl]methanol
CID 82196332
1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82196337
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
1-(2,5-dimethylphenyl)-5-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82195829
1-(5-chloro-2-methylphenyl)-4-hydroxypyrazole-3-carbaldehyde
CID 82389129
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82196296
1-[1-(5-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
CID 43671154
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82196334) is 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde is Cc1ccc(Cl)cc1-n1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is SVWKWUOAKWJJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O/c1-6-2-3-7(12)4-9(6)18-10(11(13,14)15)8(5-19)16-17-18/h2-5H,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 289.64 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).