1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde

C12H13N3O2 — CID 130537479

IUPAC1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c16-9-12-8-15(14-13-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyRZJMRDJOFHMVLS-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.31
Rot. Bonds6

About 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde

1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde (PubChem CID 130537479) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
PubChem CID130537479
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c16-9-12-8-15(14-13-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyRZJMRDJOFHMVLS-UHFFFAOYSA-N
XLogP1.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.31
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-phenylmethoxyethyl)triazol-4-yl]methanamine
CID 62444449
benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate
CID 121208843
2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone
CID 164663101
1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde
CID 66216205
N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
CID 72941234
1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
CID 66215814
1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde
CID 122241341
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
1-hexyltriazole-4-carbaldehyde
CID 66213783
[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde
CID 103018728

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde (CID 130537479) is 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde is O=Cc1cn(CCOCc2ccccc2)nn1.
What is the InChIKey of 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde?
The InChIKey is RZJMRDJOFHMVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-9-12-8-15(14-13-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde?
1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde has a molecular weight of 231.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 130537479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).