1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde

C18H25N3O — CID 82195927

IUPAC1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCCCc1ccc(-n2nnc(C=O)c2C(CC)CC)cc1
InChIInChI=1S/C18H25N3O/c1-4-7-8-14-9-11-16(12-10-14)21-18(15(5-2)6-3)17(13-22)19-20-21/h9-13,15H,4-8H2,1-3H3
InChIKeyWAWSWKFOLPJRDV-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.33
Rot. Bonds8

About 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde

1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde (PubChem CID 82195927) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
PubChem CID82195927
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCCCc1ccc(-n2nnc(C=O)c2C(CC)CC)cc1
InChIInChI=1S/C18H25N3O/c1-4-7-8-14-9-11-16(12-10-14)21-18(15(5-2)6-3)17(13-22)19-20-21/h9-13,15H,4-8H2,1-3H3
InChIKeyWAWSWKFOLPJRDV-UHFFFAOYSA-N
XLogP4.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.33
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-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 94937334
1-butyl-5-pentan-3-yltriazole-4-carbaldehyde
CID 82205293
1-(4-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420645
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82221035
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde (CID 82195927) is 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde is CCCCc1ccc(-n2nnc(C=O)c2C(CC)CC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The InChIKey is WAWSWKFOLPJRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-7-8-14-9-11-16(12-10-14)21-18(15(5-2)6-3)17(13-22)19-20-21/h9-13,15H,4-8H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde has a molecular weight of 299.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82195927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).