4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde

C6H9N3O2 — CID 83872784

IUPAC4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCn1c(C=O)nnc1OC
InChIInChI=1S/C6H9N3O2/c1-3-9-5(4-10)7-8-6(9)11-2/h4H,3H2,1-2H3
InChIKeyISYNXVBFEHGPPB-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.12
Rot. Bonds3

About 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde

4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872784) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83872784
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCn1c(C=O)nnc1OC
InChIInChI=1S/C6H9N3O2/c1-3-9-5(4-10)7-8-6(9)11-2/h4H,3H2,1-2H3
InChIKeyISYNXVBFEHGPPB-UHFFFAOYSA-N
XLogP0.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 28064945
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
4-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
3-bromo-1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 129972900
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
3-methoxy-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83872350
4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 97617301
4-(Difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 140987706

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde (CID 83872784) is 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde is CCn1c(C=O)nnc1OC.
What is the InChIKey of 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is ISYNXVBFEHGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-9-5(4-10)7-8-6(9)11-2/h4H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 155.16 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methoxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).