3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde

C9H9N3O3S — CID 18696623

IUPAC3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde
SMILESCOc1nn(C)c(=O)n1-c1ccsc1C=O
InChIInChI=1S/C9H9N3O3S/c1-11-9(14)12(8(10-11)15-2)6-3-4-16-7(6)5-13/h3-5H,1-2H3
InChIKeyNHZOWGRJRAWJRD-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.45
Rot. Bonds3

About 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde

3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde (PubChem CID 18696623) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde
PubChem CID18696623
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde
SMILESCOc1nn(C)c(=O)n1-c1ccsc1C=O
InChIInChI=1S/C9H9N3O3S/c1-11-9(14)12(8(10-11)15-2)6-3-4-16-7(6)5-13/h3-5H,1-2H3
InChIKeyNHZOWGRJRAWJRD-UHFFFAOYSA-N
XLogP0.45
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde (CID 18696623) is 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde is COc1nn(C)c(=O)n1-c1ccsc1C=O.
What is the InChIKey of 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde?
The InChIKey is NHZOWGRJRAWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-11-9(14)12(8(10-11)15-2)6-3-4-16-7(6)5-13/h3-5H,1-2H3.
What are the key properties of 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde?
3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde has a molecular weight of 239.26 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 18696623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).