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

C12H13N3O2S — CID 63802722

IUPAC4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCC(C)n1c(Sc2ccc(C=O)cc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O2S/c1-8(2)15-11(17)13-14-12(15)18-10-5-3-9(7-16)4-6-10/h3-8H,1-2H3,(H,13,17)
InChIKeyLYNACWDFGDSZPU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds4

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

4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 63802722) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID63802722
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCC(C)n1c(Sc2ccc(C=O)cc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O2S/c1-8(2)15-11(17)13-14-12(15)18-10-5-3-9(7-16)4-6-10/h3-8H,1-2H3,(H,13,17)
InChIKeyLYNACWDFGDSZPU-UHFFFAOYSA-N
XLogP2.12
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.12
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-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 63802722) is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is CC(C)n1c(Sc2ccc(C=O)cc2)n[nH]c1=O.
What is the InChIKey of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is LYNACWDFGDSZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(2)15-11(17)13-14-12(15)18-10-5-3-9(7-16)4-6-10/h3-8H,1-2H3,(H,13,17).
What are the key properties of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 263.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63802722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).