5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde

C9H16N4O — CID 163903153

IUPAC5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCCN(CC)c1nc(C=O)n(C)n1
InChIInChI=1S/C9H16N4O/c1-4-6-13(5-2)9-10-8(7-14)12(3)11-9/h7H,4-6H2,1-3H3
InChIKeyQLQHUUILHLZIIW-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.86
Rot. Bonds5

About 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde

5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 163903153) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID163903153
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCCN(CC)c1nc(C=O)n(C)n1
InChIInChI=1S/C9H16N4O/c1-4-6-13(5-2)9-10-8(7-14)12(3)11-9/h7H,4-6H2,1-3H3
InChIKeyQLQHUUILHLZIIW-UHFFFAOYSA-N
XLogP0.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.86
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
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
2-(3,5-diethyl-1,2,4-triazol-1-yl)-N,N-diethylacetamide
CID 71974205
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
3-(pyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 90016405
2-(2,2-Difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
CID 90017694

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 163903153) is 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is CCCN(CC)c1nc(C=O)n(C)n1.
What is the InChIKey of 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QLQHUUILHLZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-6-13(5-2)9-10-8(7-14)12(3)11-9/h7H,4-6H2,1-3H3.
What are the key properties of 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(propyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 163903153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).