3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline

C23H28N4O — CID 144615523

IUPAC3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline
SMILESCCn1c(CCC=O)nnc1C1Cc2ccccc2C1.CNc1ccccc1
InChIInChI=1S/C16H19N3O.C7H9N/c1-2-19-15(8-5-9-20)17-18-16(19)14-10-12-6-3-4-7-13(12)11-14;1-8-7-5-3-2-4-6-7/h3-4,6-7,9,14H,2,5,8,10-11H2,1H3;2-6,8H,1H3
InChIKeyLDEKTXPIYPNNTA-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.04
Rot. Bonds6

About 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline

3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline (PubChem CID 144615523) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline
PubChem CID144615523
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline
SMILESCCn1c(CCC=O)nnc1C1Cc2ccccc2C1.CNc1ccccc1
InChIInChI=1S/C16H19N3O.C7H9N/c1-2-19-15(8-5-9-20)17-18-16(19)14-10-12-6-3-4-7-13(12)11-14;1-8-7-5-3-2-4-6-7/h3-4,6-7,9,14H,2,5,8,10-11H2,1H3;2-6,8H,1H3
InChIKeyLDEKTXPIYPNNTA-UHFFFAOYSA-N
XLogP4.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline?
The IUPAC name of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline (CID 144615523) is 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline.
What is the SMILES notation for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline?
The canonical SMILES for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline is CCn1c(CCC=O)nnc1C1Cc2ccccc2C1.CNc1ccccc1.
What is the InChIKey of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline?
The InChIKey is LDEKTXPIYPNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C7H9N/c1-2-19-15(8-5-9-20)17-18-16(19)14-10-12-6-3-4-7-13(12)11-14;1-8-7-5-3-2-4-6-7/h3-4,6-7,9,14H,2,5,8,10-11H2,1H3;2-6,8H,1H3.
What are the key properties of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline?
3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline has a molecular weight of 376.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanal;N-methylaniline is sourced from PubChem (CID 144615523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).