5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde

C8H14N4O — CID 83876126

IUPAC5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCN(CC)c1nc(C=O)n(C)n1
InChIInChI=1S/C8H14N4O/c1-4-12(5-2)8-9-7(6-13)11(3)10-8/h6H,4-5H2,1-3H3
InChIKeyWVCSCLZSNIIXMD-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.47
Rot. Bonds4

About 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde

5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83876126) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83876126
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCN(CC)c1nc(C=O)n(C)n1
InChIInChI=1S/C8H14N4O/c1-4-12(5-2)8-9-7(6-13)11(3)10-8/h6H,4-5H2,1-3H3
InChIKeyWVCSCLZSNIIXMD-UHFFFAOYSA-N
XLogP0.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 83876126) is 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde is CCN(CC)c1nc(C=O)n(C)n1.
What is the InChIKey of 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is WVCSCLZSNIIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-4-12(5-2)8-9-7(6-13)11(3)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 182.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83876126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).