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'}

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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).