1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde

C14H10FN3OS — CID 82196794

IUPAC1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc(F)cc2)c1Cc1cccs1
InChIInChI=1S/C14H10FN3OS/c15-10-3-5-11(6-4-10)18-14(13(9-19)16-17-18)8-12-2-1-7-20-12/h1-7,9H,8H2
InChIKeyDTRKIHGRRRMKLU-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.87
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde

1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde (PubChem CID 82196794) has the molecular formula C14H10FN3OS and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde
PubChem CID82196794
Molecular FormulaC14H10FN3OS
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc(F)cc2)c1Cc1cccs1
InChIInChI=1S/C14H10FN3OS/c15-10-3-5-11(6-4-10)18-14(13(9-19)16-17-18)8-12-2-1-7-20-12/h1-7,9H,8H2
InChIKeyDTRKIHGRRRMKLU-UHFFFAOYSA-N
XLogP2.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.87
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

5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033
1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
CID 82196761
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787
5-amino-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 6498277
1-(4-fluorophenyl)-5-pyridin-4-yl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 53123571
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde (CID 82196794) is 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2ccc(F)cc2)c1Cc1cccs1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde?
The InChIKey is DTRKIHGRRRMKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS/c15-10-3-5-11(6-4-10)18-14(13(9-19)16-17-18)8-12-2-1-7-20-12/h1-7,9H,8H2.
What are the key properties of 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde?
1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).