1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde

C15H13N3O2S — CID 82197467

IUPAC1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESCCOc1ccccc1-n1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C15H13N3O2S/c1-2-20-13-7-4-3-6-12(13)18-15(11(10-19)16-17-18)14-8-5-9-21-14/h3-10H,2H2,1H3
InChIKeyCGGMFTMPKRJYFU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.21
Rot. Bonds5

About 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde

1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde (PubChem CID 82197467) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
PubChem CID82197467
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESCCOc1ccccc1-n1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C15H13N3O2S/c1-2-20-13-7-4-3-6-12(13)18-15(11(10-19)16-17-18)14-8-5-9-21-14/h3-10H,2H2,1H3
InChIKeyCGGMFTMPKRJYFU-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82199012
3-(2-ethoxyphenyl)-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904536
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82210670
1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82206205
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 26575488
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 94936891
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
(2R)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 26297793
3-(2-ethoxyphenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198776

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde (CID 82197467) is 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde is CCOc1ccccc1-n1nnc(C=O)c1-c1cccs1.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The InChIKey is CGGMFTMPKRJYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-13-7-4-3-6-12(13)18-15(11(10-19)16-17-18)14-8-5-9-21-14/h3-10H,2H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde has a molecular weight of 299.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82197467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).