2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal

C12H21N3O — CID 87814559

IUPAC2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal
SMILESCCCc1ncnn1CCCC(C=O)CC
InChIInChI=1S/C12H21N3O/c1-3-6-12-13-10-14-15(12)8-5-7-11(4-2)9-16/h9-11H,3-8H2,1-2H3
InChIKeyZUVNBUBABRPQIS-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.24
Rot. Bonds8

About 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal

2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal (PubChem CID 87814559) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal
PubChem CID87814559
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal
SMILESCCCc1ncnn1CCCC(C=O)CC
InChIInChI=1S/C12H21N3O/c1-3-6-12-13-10-14-15(12)8-5-7-11(4-2)9-16/h9-11H,3-8H2,1-2H3
InChIKeyZUVNBUBABRPQIS-UHFFFAOYSA-N
XLogP2.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.24
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 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal (CID 87814559) is 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal is CCCc1ncnn1CCCC(C=O)CC.
What is the InChIKey of 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal?
The InChIKey is ZUVNBUBABRPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-6-12-13-10-14-15(12)8-5-7-11(4-2)9-16/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal?
2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal has a molecular weight of 223.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(5-propyl-1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 87814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).