2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde

C11H10FN3O2S — CID 55238958

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde
SMILESCCn1c(Sc2ccc(F)cc2C=O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-8(12)5-7(9)6-16/h3-6H,2H2,1H3,(H,13,17)
InChIKeyRWIYMPXQHZBWCZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.69
Rot. Bonds4

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde (PubChem CID 55238958) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde
PubChem CID55238958
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde
SMILESCCn1c(Sc2ccc(F)cc2C=O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-8(12)5-7(9)6-16/h3-6H,2H2,1H3,(H,13,17)
InChIKeyRWIYMPXQHZBWCZ-UHFFFAOYSA-N
XLogP1.69
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde (CID 55238958) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde is CCn1c(Sc2ccc(F)cc2C=O)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde?
The InChIKey is RWIYMPXQHZBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-8(12)5-7(9)6-16/h3-6H,2H2,1H3,(H,13,17).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde has a molecular weight of 267.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzaldehyde is sourced from PubChem (CID 55238958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).