2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde

C11H11N3O2 — CID 154275197

IUPAC2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
SMILESCOc1cc(-n2cnc(C)n2)ccc1C=O
InChIInChI=1S/C11H11N3O2/c1-8-12-7-14(13-8)10-4-3-9(6-15)11(5-10)16-2/h3-7H,1-2H3
InChIKeyDGPSPILFXCVMKK-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.40
Rot. Bonds3

About 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde

2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 154275197) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
PubChem CID154275197
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
SMILESCOc1cc(-n2cnc(C)n2)ccc1C=O
InChIInChI=1S/C11H11N3O2/c1-8-12-7-14(13-8)10-4-3-9(6-15)11(5-10)16-2/h3-7H,1-2H3
InChIKeyDGPSPILFXCVMKK-UHFFFAOYSA-N
XLogP1.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
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-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde (CID 154275197) is 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde is COc1cc(-n2cnc(C)n2)ccc1C=O.
What is the InChIKey of 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is DGPSPILFXCVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-12-7-14(13-8)10-4-3-9(6-15)11(5-10)16-2/h3-7H,1-2H3.
What are the key properties of 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 217.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 154275197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).