2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

C11H10FN3O3S — CID 144951775

IUPAC2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCOc1cc(-c2nc(SCC=O)n[nH]2)cc(F)c1O
InChIInChI=1S/C11H10FN3O3S/c1-18-8-5-6(4-7(12)9(8)17)10-13-11(15-14-10)19-3-2-16/h2,4-5,17H,3H2,1H3,(H,13,14,15)
InChIKeyYLDOLLLCRYWVOJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.62
Rot. Bonds5

About 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (PubChem CID 144951775) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
PubChem CID144951775
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCOc1cc(-c2nc(SCC=O)n[nH]2)cc(F)c1O
InChIInChI=1S/C11H10FN3O3S/c1-18-8-5-6(4-7(12)9(8)17)10-13-11(15-14-10)19-3-2-16/h2,4-5,17H,3H2,1H3,(H,13,14,15)
InChIKeyYLDOLLLCRYWVOJ-UHFFFAOYSA-N
XLogP1.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951455
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586
1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610608
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951841
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 671837
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
CID 144951656
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The IUPAC name of 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (CID 144951775) is 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The canonical SMILES for 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is COc1cc(-c2nc(SCC=O)n[nH]2)cc(F)c1O.
What is the InChIKey of 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The InChIKey is YLDOLLLCRYWVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-18-8-5-6(4-7(12)9(8)17)10-13-11(15-14-10)19-3-2-16/h2,4-5,17H,3H2,1H3,(H,13,14,15).
What are the key properties of 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde has a molecular weight of 283.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 144951775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).