3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline

C23H37N5O2 — CID 144615535

IUPAC3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline
SMILESCN(C)C.CNc1cccc(C)c1C.O=CCCc1nnc(CC=O)n1C1CCC1
InChIInChI=1S/C11H15N3O2.C9H13N.C3H9N/c15-7-2-5-10-12-13-11(6-8-16)14(10)9-3-1-4-9;1-7-5-4-6-9(10-3)8(7)2;1-4(2)3/h7-9H,1-6H2;4-6,10H,1-3H3;1-3H3
InChIKeyYGWPQUWZNPKVOU-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.40
Rot. Bonds7

About 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline

3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline (PubChem CID 144615535) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline.

Molecular Properties

Compound Name3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline
PubChem CID144615535
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline
SMILESCN(C)C.CNc1cccc(C)c1C.O=CCCc1nnc(CC=O)n1C1CCC1
InChIInChI=1S/C11H15N3O2.C9H13N.C3H9N/c15-7-2-5-10-12-13-11(6-8-16)14(10)9-3-1-4-9;1-7-5-4-6-9(10-3)8(7)2;1-4(2)3/h7-9H,1-6H2;4-6,10H,1-3H3;1-3H3
InChIKeyYGWPQUWZNPKVOU-UHFFFAOYSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline with MolForge

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

Launch Full Analysis

Related Compounds

ethane;propanal;N,2,3-trimethylaniline
CID 154675662
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
[4-cyclopropyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 112593149
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
CID 74222100
N-(cyclobutylmethyl)-2,3-dimethylaniline
CID 65458031
2-[(2-cyclohexylsulfanylacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 8705745
N-(2,3-dimethylphenyl)-2-[methyl-[(3R)-1-methylsulfonylpiperidin-3-yl]amino]acetamide
CID 97072442
9-(2,3-dimethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 55106077
2-[cyclopentyl(methyl)amino]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 51282081
3-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119684097
4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one
CID 118985085

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline?
The IUPAC name of 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline (CID 144615535) is 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline.
What is the SMILES notation for 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline?
The canonical SMILES for 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline is CN(C)C.CNc1cccc(C)c1C.O=CCCc1nnc(CC=O)n1C1CCC1.
What is the InChIKey of 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline?
The InChIKey is YGWPQUWZNPKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C9H13N.C3H9N/c15-7-2-5-10-12-13-11(6-8-16)14(10)9-3-1-4-9;1-7-5-4-6-9(10-3)8(7)2;1-4(2)3/h7-9H,1-6H2;4-6,10H,1-3H3;1-3H3.
What are the key properties of 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline?
3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline has a molecular weight of 415.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclobutyl-5-(2-oxoethyl)-1,2,4-triazol-3-yl]propanal;N,N-dimethylmethanamine;N,2,3-trimethylaniline is sourced from PubChem (CID 144615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).