1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde

C8H7N3OS — CID 66214191

IUPAC1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H7N3OS/c12-5-8-4-11(10-9-8)3-7-1-2-13-6-7/h1-2,4-6H,3H2
InChIKeyNAUNYWHVLIFHDR-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.20
Rot. Bonds3

About 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde

1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde (PubChem CID 66214191) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde
PubChem CID66214191
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H7N3OS/c12-5-8-4-11(10-9-8)3-7-1-2-13-6-7/h1-2,4-6H,3H2
InChIKeyNAUNYWHVLIFHDR-UHFFFAOYSA-N
XLogP1.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.20
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

N-cyclopropyl-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 72717902
N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 73167959
1-[2-(diethylamino)-2-oxoethyl]-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42404427
2,2,2-Trifluoro-1-[1-(thiophen-3-ylmethyl)triazol-4-yl]ethanone
CID 62581413
1-[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62582145
N,N-diethyl-1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide
CID 42434079
1-[2-[Methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43528373
N,N-diethyl-1-[1-(thiophen-3-ylmethyl)piperidin-3-yl]triazole-4-carboxamide
CID 45252642
(1-Methyltriazol-4-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 49726028
1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 62061066
1-[2-[Methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
CID 63573297
1-[2-[Cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
CID 63583266

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde (CID 66214191) is 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde is O=Cc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde?
The InChIKey is NAUNYWHVLIFHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-5-8-4-11(10-9-8)3-7-1-2-13-6-7/h1-2,4-6H,3H2.
What are the key properties of 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde?
1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-3-ylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66214191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).