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

C11H19N3O — CID 87814796

IUPAC2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal
SMILESCCc1ncnn1CCCC(C=O)CC
InChIInChI=1S/C11H19N3O/c1-3-10(8-15)6-5-7-14-11(4-2)12-9-13-14/h8-10H,3-7H2,1-2H3
InChIKeyZHKREHJHTPMUIZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.85
Rot. Bonds7

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

2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal (PubChem CID 87814796) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal
PubChem CID87814796
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal
SMILESCCc1ncnn1CCCC(C=O)CC
InChIInChI=1S/C11H19N3O/c1-3-10(8-15)6-5-7-14-11(4-2)12-9-13-14/h8-10H,3-7H2,1-2H3
InChIKeyZHKREHJHTPMUIZ-UHFFFAOYSA-N
XLogP1.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile
CID 87814902
5-(5-butyltriazol-1-yl)-2-ethylpentanal
CID 87815011
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
CID 106716793
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
2-ethylheptadecanal
CID 18629573
(2S)-2-ethylpentanal
CID 71368973
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
CID 115816507
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
N-propan-2-yl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-amine
CID 79411663

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal (CID 87814796) is 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal is CCc1ncnn1CCCC(C=O)CC.
What is the InChIKey of 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal?
The InChIKey is ZHKREHJHTPMUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-10(8-15)6-5-7-14-11(4-2)12-9-13-14/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal?
2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal has a molecular weight of 209.29 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 87814796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).