1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde

C18H25N3O2 — CID 94945284

IUPAC1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1cccc(OCCCCn2nnc(C=O)c2CC(C)C)c1
InChIInChI=1S/C18H25N3O2/c1-14(2)11-18-17(13-22)19-20-21(18)9-4-5-10-23-16-8-6-7-15(3)12-16/h6-8,12-14H,4-5,9-11H2,1-3H3
InChIKeyKRGVLSGPEHARQV-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.46
Rot. Bonds9

About 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde

1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 94945284) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID94945284
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1cccc(OCCCCn2nnc(C=O)c2CC(C)C)c1
InChIInChI=1S/C18H25N3O2/c1-14(2)11-18-17(13-22)19-20-21(18)9-4-5-10-23-16-8-6-7-15(3)12-16/h6-8,12-14H,4-5,9-11H2,1-3H3
InChIKeyKRGVLSGPEHARQV-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.46
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-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
[5-(methoxymethyl)-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209124
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde (CID 94945284) is 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde is Cc1cccc(OCCCCn2nnc(C=O)c2CC(C)C)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is KRGVLSGPEHARQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14(2)11-18-17(13-22)19-20-21(18)9-4-5-10-23-16-8-6-7-15(3)12-16/h6-8,12-14H,4-5,9-11H2,1-3H3.
What are the key properties of 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde?
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 315.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94945284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).