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

C9H14N4O — CID 90018180

IUPAC5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCN(c1nc(C=O)n(C)n1)C1CC1
InChIInChI=1S/C9H14N4O/c1-3-13(7-4-5-7)9-10-8(6-14)12(2)11-9/h6-7H,3-5H2,1-2H3
InChIKeyQJJJHINCBIZUCQ-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.62
Rot. Bonds4

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

5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90018180) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID90018180
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCN(c1nc(C=O)n(C)n1)C1CC1
InChIInChI=1S/C9H14N4O/c1-3-13(7-4-5-7)9-10-8(6-14)12(2)11-9/h6-7H,3-5H2,1-2H3
InChIKeyQJJJHINCBIZUCQ-UHFFFAOYSA-N
XLogP0.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.62
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

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
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
4-cyclopropyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872252
3-(3,3-Difluoropyrrolidin-1-yl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 90026716
5-(Cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83895930
2-(2-Fluoropropyl)-1,2,4-triazole-3-carbaldehyde
CID 84650522
1-(propan-2-yl)-1H-1,2,4-triazole-5-carbaldehyde
CID 13624279
4-propyl-4H-1,2,4-triazole-3-carbaldehyde
CID 22938686
5-Cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 58764016
1-ethyl-5-methyl-1H-[1,2,4]triazole-3-carbaldehyde
CID 58764052

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 90018180) is 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is CCN(c1nc(C=O)n(C)n1)C1CC1.
What is the InChIKey of 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QJJJHINCBIZUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-3-13(7-4-5-7)9-10-8(6-14)12(2)11-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(ethyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90018180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).