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

C15H13N3OS — CID 82206205

IUPAC1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESCC(c1ccccc1)n1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C15H13N3OS/c1-11(12-6-3-2-4-7-12)18-15(13(10-19)16-17-18)14-8-5-9-20-14/h2-11H,1H3
InChIKeyFXONUDVFTAUSIJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.43
Rot. Bonds4

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

1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde (PubChem CID 82206205) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde
PubChem CID82206205
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESCC(c1ccccc1)n1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C15H13N3OS/c1-11(12-6-3-2-4-7-12)18-15(13(10-19)16-17-18)14-8-5-9-20-14/h2-11H,1H3
InChIKeyFXONUDVFTAUSIJ-UHFFFAOYSA-N
XLogP3.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.43
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

1-(2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82199012
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82210670
1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82197467
2-methyl-5-[(1R)-1-phenylethyl]-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 40884977
[1-(1-phenylethyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82206282
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24559248
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1-phenylethyl)propanamide
CID 121076577
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
1-(1-phenylethyl)tetrazol-5-amine
CID 19981424
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
3-thiophen-2-ylimidazo[1,5-a]pyridine-1-carbaldehyde
CID 957617

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde (CID 82206205) is 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde is CC(c1ccccc1)n1nnc(C=O)c1-c1cccs1.
What is the InChIKey of 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The InChIKey is FXONUDVFTAUSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-11(12-6-3-2-4-7-12)18-15(13(10-19)16-17-18)14-8-5-9-20-14/h2-11H,1H3.
What are the key properties of 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde has a molecular weight of 283.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82206205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).