1-(3-methoxyphenyl)triazole-4-carbaldehyde

C10H9N3O2 — CID 53474191

IUPAC1-(3-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1cccc(-n2cc(C=O)nn2)c1
InChIInChI=1S/C10H9N3O2/c1-15-10-4-2-3-9(5-10)13-6-8(7-14)11-12-13/h2-7H,1H3
InChIKeyAADSLEFBRAGBPS-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 1-(3-methoxyphenyl)triazole-4-carbaldehyde

1-(3-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 53474191) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID53474191
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-(3-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1cccc(-n2cc(C=O)nn2)c1
InChIInChI=1S/C10H9N3O2/c1-15-10-4-2-3-9(5-10)13-6-8(7-14)11-12-13/h2-7H,1H3
InChIKeyAADSLEFBRAGBPS-UHFFFAOYSA-N
XLogP1.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.09
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 1-(3-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-methoxyphenyl)triazole-4-carbaldehyde (CID 53474191) is 1-(3-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methoxyphenyl)triazole-4-carbaldehyde is COc1cccc(-n2cc(C=O)nn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is AADSLEFBRAGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10-4-2-3-9(5-10)13-6-8(7-14)11-12-13/h2-7H,1H3.
What are the key properties of 1-(3-methoxyphenyl)triazole-4-carbaldehyde?
1-(3-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 53474191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).