4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde

C8H13N3O2 — CID 83876219

IUPAC4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
SMILESCCn1c(C=O)nnc1OC(C)C
InChIInChI=1S/C8H13N3O2/c1-4-11-7(5-12)9-10-8(11)13-6(2)3/h5-6H,4H2,1-3H3
InChIKeyBNKIQSILZMRAGW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.90
Rot. Bonds4

About 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde

4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83876219) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83876219
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
SMILESCCn1c(C=O)nnc1OC(C)C
InChIInChI=1S/C8H13N3O2/c1-4-11-7(5-12)9-10-8(11)13-6(2)3/h5-6H,4H2,1-3H3
InChIKeyBNKIQSILZMRAGW-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde (CID 83876219) is 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde is CCn1c(C=O)nnc1OC(C)C.
What is the InChIKey of 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is BNKIQSILZMRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-11-7(5-12)9-10-8(11)13-6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83876219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).