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

C8H11N3O2 — CID 83875715

IUPAC4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1C1CCC1
InChIInChI=1S/C8H11N3O2/c1-13-8-10-9-7(5-12)11(8)6-3-2-4-6/h5-6H,2-4H2,1H3
InChIKeyNAPARAPPKZLKTH-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.82
Rot. Bonds3

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

4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83875715) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83875715
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1C1CCC1
InChIInChI=1S/C8H11N3O2/c1-13-8-10-9-7(5-12)11(8)6-3-2-4-6/h5-6H,2-4H2,1H3
InChIKeyNAPARAPPKZLKTH-UHFFFAOYSA-N
XLogP0.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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
4-propyl-4H-1,2,4-triazole-3-carbaldehyde
CID 22938686
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
2-Cyclopropyl-5-[ethyl(propyl)amino]-1,2,4-triazole-3-carbaldehyde
CID 163868436
5-[Ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 163903153
7-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbaldehyde
CID 169998701
Ethyl 4-cyclobutyl-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232474
4-Cyclobutyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872512
5-Ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde
CID 83872783

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde (CID 83875715) is 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde is COc1nnc(C=O)n1C1CCC1.
What is the InChIKey of 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is NAPARAPPKZLKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-13-8-10-9-7(5-12)11(8)6-3-2-4-6/h5-6H,2-4H2,1H3.
What are the key properties of 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde?
4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-5-methoxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83875715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).