5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde

C8H13N3O2 — CID 83876220

IUPAC5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C(C)C
InChIInChI=1S/C8H13N3O2/c1-4-13-8-10-9-7(5-12)11(8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyWWMCOKIVVMBEEC-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.07
Rot. Bonds4

About 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde

5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83876220) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID83876220
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C(C)C
InChIInChI=1S/C8H13N3O2/c1-4-13-8-10-9-7(5-12)11(8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyWWMCOKIVVMBEEC-UHFFFAOYSA-N
XLogP1.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.07
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 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (CID 83876220) is 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is CCOc1nnc(C=O)n1C(C)C.
What is the InChIKey of 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is WWMCOKIVVMBEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-13-8-10-9-7(5-12)11(8)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83876220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).