1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

C14H14FN3O2 — CID 82203912

IUPAC1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2F)c1C1CCCO1
InChIInChI=1S/C14H14FN3O2/c15-11-5-2-1-4-10(11)8-18-14(12(9-19)16-17-18)13-6-3-7-20-13/h1-2,4-5,9,13H,3,6-8H2
InChIKeyLLUHDXNMMTXYLB-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.13
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (PubChem CID 82203912) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
PubChem CID82203912
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2F)c1C1CCCO1
InChIInChI=1S/C14H14FN3O2/c15-11-5-2-1-4-10(11)8-18-14(12(9-19)16-17-18)13-6-3-7-20-13/h1-2,4-5,9,13H,3,6-8H2
InChIKeyLLUHDXNMMTXYLB-UHFFFAOYSA-N
XLogP2.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.13
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

5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906
5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203891
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
[1-[(4-fluorophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203508
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82197895
2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241894
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (CID 82203912) is 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(Cc2ccccc2F)c1C1CCCO1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The InChIKey is LLUHDXNMMTXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-11-5-2-1-4-10(11)8-18-14(12(9-19)16-17-18)13-6-3-7-20-13/h1-2,4-5,9,13H,3,6-8H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde has a molecular weight of 275.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82203912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).