1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde

C16H14N4O — CID 82198767

IUPAC1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCc1cc(C)cc(-n2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O/c1-11-7-12(2)9-14(8-11)20-16(15(10-21)18-19-20)13-3-5-17-6-4-13/h3-10H,1-2H3
InChIKeyCTXUMBHLQPVRDO-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.76
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde

1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde (PubChem CID 82198767) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
PubChem CID82198767
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCc1cc(C)cc(-n2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O/c1-11-7-12(2)9-14(8-11)20-16(15(10-21)18-19-20)13-3-5-17-6-4-13/h3-10H,1-2H3
InChIKeyCTXUMBHLQPVRDO-UHFFFAOYSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.76
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

1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
CID 82199993
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(5-hydroxynaphthalen-1-yl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938119
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbaldehyde
CID 82197639

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde (CID 82198767) is 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde is Cc1cc(C)cc(-n2nnc(C=O)c2-c2ccncc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The InChIKey is CTXUMBHLQPVRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-7-12(2)9-14(8-11)20-16(15(10-21)18-19-20)13-3-5-17-6-4-13/h3-10H,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde has a molecular weight of 278.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82198767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).