1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde

C11H8N4OS2 — CID 66213961

IUPAC1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H8N4OS2/c16-5-9-3-15(14-13-9)4-10-7-18-11(12-10)8-1-2-17-6-8/h1-3,5-7H,4H2
InChIKeyOIWWLQQWVLCLNC-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.32
Rot. Bonds4

About 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde

1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66213961) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde
PubChem CID66213961
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H8N4OS2/c16-5-9-3-15(14-13-9)4-10-7-18-11(12-10)8-1-2-17-6-8/h1-3,5-7H,4H2
InChIKeyOIWWLQQWVLCLNC-UHFFFAOYSA-N
XLogP2.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 31848358
N-(1-methylpyrazol-4-yl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 31920767
N-methyl-2-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 45830622
2-[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanol
CID 55067282
4-[[4-(Bromomethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071920
[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62053977
1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62060074
[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methanol
CID 62400918
1-(Thiophen-3-ylmethyl)triazole-4-carbaldehyde
CID 66214191
Methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103107832

Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde (CID 66213961) is 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is OIWWLQQWVLCLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c16-5-9-3-15(14-13-9)4-10-7-18-11(12-10)8-1-2-17-6-8/h1-3,5-7H,4H2.
What are the key properties of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde?
1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 276.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66213961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).