4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde

C8H11N3O2 — CID 83875714

IUPAC4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C1CC1
InChIInChI=1S/C8H11N3O2/c1-2-13-8-10-9-7(5-12)11(8)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyMGCFIPUSDMXWDJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.82
Rot. Bonds4

About 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde

4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83875714) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83875714
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C1CC1
InChIInChI=1S/C8H11N3O2/c1-2-13-8-10-9-7(5-12)11(8)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyMGCFIPUSDMXWDJ-UHFFFAOYSA-N
XLogP0.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.82
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-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
ethyl 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-carboxylate
CID 63356106
4-cyclopropyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872252
5-Ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83891014
5-Propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83897490
4-propyl-4H-1,2,4-triazole-3-carbaldehyde
CID 22938686
1-Cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
CID 90016822
2-Cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
CID 90016992
3-(cyclopropyl(methyl)amino)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 90018001
5-[Cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 90018180
4,5-Dimethyl-1,2,4-triazole-3-carbaldehyde;ethane
CID 141822380
1-Isopropyl-3-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 163295381

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde (CID 83875714) is 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde is CCOc1nnc(C=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is MGCFIPUSDMXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-8-10-9-7(5-12)11(8)6-3-4-6/h5-6H,2-4H2,1H3.
What are the key properties of 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83875714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).