5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde

C16H12ClN3O — CID 82199167

IUPAC5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN3O/c1-11-2-8-14(9-3-11)20-16(15(10-21)18-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3
InChIKeyNJCKTRGKEGGKHK-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.71
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde

5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82199167) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
PubChem CID82199167
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN3O/c1-11-2-8-14(9-3-11)20-16(15(10-21)18-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3
InChIKeyNJCKTRGKEGGKHK-UHFFFAOYSA-N
XLogP3.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.71
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-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
CID 56769724
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbaldehyde
CID 82197639
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
CID 82199993
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde (CID 82199167) is 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde is Cc1ccc(-n2nnc(C=O)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is NJCKTRGKEGGKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-11-2-8-14(9-3-11)20-16(15(10-21)18-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde?
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 297.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).