3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal

C14H25N3O — CID 144615328

IUPAC3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal
SMILESCCC(C)CCc1nnc(CCC=O)n1C(C)C
InChIInChI=1S/C14H25N3O/c1-5-12(4)8-9-14-16-15-13(7-6-10-18)17(14)11(2)3/h10-12H,5-9H2,1-4H3
InChIKeyHGPXCGVQVIIDAL-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.97
Rot. Bonds8

About 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal

3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal (PubChem CID 144615328) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal.

Molecular Properties

Compound Name3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal
PubChem CID144615328
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal
SMILESCCC(C)CCc1nnc(CCC=O)n1C(C)C
InChIInChI=1S/C14H25N3O/c1-5-12(4)8-9-14-16-15-13(7-6-10-18)17(14)11(2)3/h10-12H,5-9H2,1-4H3
InChIKeyHGPXCGVQVIIDAL-UHFFFAOYSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal 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

4-(5-Tert-butyl-4-methyl-1,2,4-triazol-3-yl)butanal
CID 57691942
3-Propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde
CID 83878454
2-Ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal
CID 87814385
2-Ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal
CID 87814559
2-Ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal
CID 87814796
5-(5-Butyl-1,2,4-triazol-1-yl)-2-ethylpentanal
CID 87814972
2-Ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal
CID 87815513
2-Ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal
CID 87815712
4-[4-Cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 90130795
3-[4-Cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide
CID 90130799
Ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal
CID 145177632
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62656101

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal?
The IUPAC name of 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal (CID 144615328) is 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal.
What is the SMILES notation for 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal?
The canonical SMILES for 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal is CCC(C)CCc1nnc(CCC=O)n1C(C)C.
What is the InChIKey of 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal?
The InChIKey is HGPXCGVQVIIDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-5-12(4)8-9-14-16-15-13(7-6-10-18)17(14)11(2)3/h10-12H,5-9H2,1-4H3.
What are the key properties of 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal?
3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal has a molecular weight of 251.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]propanal is sourced from PubChem (CID 144615328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).