3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C12H12FN3O2S — CID 114070215

IUPAC3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2c(F)cccc2C=O)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-8(7-17)4-3-5-9(10)13/h3-5,7H,2,6H2,1H3,(H,14,18)
InChIKeyZGMLIRQAGHNAGW-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.08
Rot. Bonds5

About 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 114070215) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID114070215
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2c(F)cccc2C=O)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-8(7-17)4-3-5-9(10)13/h3-5,7H,2,6H2,1H3,(H,14,18)
InChIKeyZGMLIRQAGHNAGW-UHFFFAOYSA-N
XLogP2.08
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63801722
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
2-bromo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 114061047
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
CID 63802234
3-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63809151
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882174
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63371607
3-[(6-hydrazinyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80928895
3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 95623142
3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882303
3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63835860

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 114070215) is 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is CCCn1c(Sc2c(F)cccc2C=O)n[nH]c1=O.
What is the InChIKey of 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is ZGMLIRQAGHNAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-8(7-17)4-3-5-9(10)13/h3-5,7H,2,6H2,1H3,(H,14,18).
What are the key properties of 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 281.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 114070215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).