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

C11H9F2N3O2S — CID 63802234

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
SMILESCCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C11H9F2N3O2S/c1-2-16-10(18)14-15-11(16)19-9-7(12)3-6(5-17)4-8(9)13/h3-5H,2H2,1H3,(H,14,18)
InChIKeyHHOQQQQSVBWDQR-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.83
Rot. Bonds4

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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde (PubChem CID 63802234) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
PubChem CID63802234
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.27 g/mol
Exact Mass285.04
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
SMILESCCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C11H9F2N3O2S/c1-2-16-10(18)14-15-11(16)19-9-7(12)3-6(5-17)4-8(9)13/h3-5H,2H2,1H3,(H,14,18)
InChIKeyHHOQQQQSVBWDQR-UHFFFAOYSA-N
XLogP1.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.83
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 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde (CID 63802234) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde is CCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde?
The InChIKey is HHOQQQQSVBWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c1-2-16-10(18)14-15-11(16)19-9-7(12)3-6(5-17)4-8(9)13/h3-5H,2H2,1H3,(H,14,18).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde has a molecular weight of 285.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63802234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).