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

C17H14FN3O2 — CID 94943529

IUPAC1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-23-16-9-5-3-7-13(16)17-15(11-22)19-20-21(17)10-12-6-2-4-8-14(12)18/h2-9,11H,10H2,1H3
InChIKeyYDHGNNPHYMFFLX-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.95
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94943529) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94943529
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-23-16-9-5-3-7-13(16)17-15(11-22)19-20-21(17)10-12-6-2-4-8-14(12)18/h2-9,11H,10H2,1H3
InChIKeyYDHGNNPHYMFFLX-UHFFFAOYSA-N
XLogP2.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.95
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-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208267
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
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
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
CID 94943609
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole
CID 5302105
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203519
5-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94946381
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde (CID 94943529) is 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde is COc1ccccc1-c1c(C=O)nnn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is YDHGNNPHYMFFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-23-16-9-5-3-7-13(16)17-15(11-22)19-20-21(17)10-12-6-2-4-8-14(12)18/h2-9,11H,10H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde?
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 311.32 g/mol, XLogP of 2.95, 5 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-(2-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).