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

C8H12N4O — CID 90018001

IUPAC5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCN(c1nc(C=O)n(C)n1)C1CC1
InChIInChI=1S/C8H12N4O/c1-11(6-3-4-6)8-9-7(5-13)12(2)10-8/h5-6H,3-4H2,1-2H3
InChIKeyJSXSZONHOQNJOM-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.23
Rot. Bonds3

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

5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90018001) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID90018001
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCN(c1nc(C=O)n(C)n1)C1CC1
InChIInChI=1S/C8H12N4O/c1-11(6-3-4-6)8-9-7(5-13)12(2)10-8/h5-6H,3-4H2,1-2H3
InChIKeyJSXSZONHOQNJOM-UHFFFAOYSA-N
XLogP0.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.23
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
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902
4-cyclopropyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872252
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
5-Ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 58764073
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)acetaldehyde
CID 61739149
5-(Dimethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 83872747
1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazole-5-carbaldehyde
CID 83875440
5-(Diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 83876126

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 90018001) is 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is CN(c1nc(C=O)n(C)n1)C1CC1.
What is the InChIKey of 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JSXSZONHOQNJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-11(6-3-4-6)8-9-7(5-13)12(2)10-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(methyl)amino]-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90018001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).