1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde

C15H19N3O2 — CID 82209380

IUPAC1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1CCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-12(2)15-14(11-19)16-17-18(15)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyKXDQPEYZKPGUNJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.68
Rot. Bonds7

About 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde

1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82209380) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82209380
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1CCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-12(2)15-14(11-19)16-17-18(15)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyKXDQPEYZKPGUNJ-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.68
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-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209164
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
5-benzhydryl-1-propyltriazole-4-carbaldehyde
CID 82204968
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
CID 94945103

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde (CID 82209380) is 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde is CC(C)c1c(C=O)nnn1CCCOc1ccccc1.
What is the InChIKey of 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is KXDQPEYZKPGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(2)15-14(11-19)16-17-18(15)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3.
What are the key properties of 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde?
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82209380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).