1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde

C16H21N3O2 — CID 82209464

IUPAC1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(OCCCn2nnc(C=O)c2C(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)16-15(11-20)17-18-19(16)9-4-10-21-14-7-5-13(3)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHCIOGECFTZWASY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.99
Rot. Bonds7

About 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde

1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82209464) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82209464
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(OCCCn2nnc(C=O)c2C(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)16-15(11-20)17-18-19(16)9-4-10-21-14-7-5-13(3)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHCIOGECFTZWASY-UHFFFAOYSA-N
XLogP2.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209164
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde (CID 82209464) is 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde is Cc1ccc(OCCCn2nnc(C=O)c2C(C)C)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is HCIOGECFTZWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)16-15(11-20)17-18-19(16)9-4-10-21-14-7-5-13(3)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde?
1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82209464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).