5-(5-butyltriazol-1-yl)-2-ethylpentanal

C13H23N3O — CID 87815011

IUPAC5-(5-butyltriazol-1-yl)-2-ethylpentanal
SMILESCCCCc1cnnn1CCCC(C=O)CC
InChIInChI=1S/C13H23N3O/c1-3-5-8-13-10-14-15-16(13)9-6-7-12(4-2)11-17/h10-12H,3-9H2,1-2H3
InChIKeyZEVYGZSKJQUHGL-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.63
Rot. Bonds9

About 5-(5-butyltriazol-1-yl)-2-ethylpentanal

5-(5-butyltriazol-1-yl)-2-ethylpentanal (PubChem CID 87815011) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-(5-butyltriazol-1-yl)-2-ethylpentanal.

Molecular Properties

Compound Name5-(5-butyltriazol-1-yl)-2-ethylpentanal
PubChem CID87815011
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name5-(5-butyltriazol-1-yl)-2-ethylpentanal
SMILESCCCCc1cnnn1CCCC(C=O)CC
InChIInChI=1S/C13H23N3O/c1-3-5-8-13-10-14-15-16(13)9-6-7-12(4-2)11-17/h10-12H,3-9H2,1-2H3
InChIKeyZEVYGZSKJQUHGL-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.63
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

5-(5-butyltriazol-1-yl)pentanal
CID 87815003
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
5-(5-propyltriazol-1-yl)pentanal
CID 87815331
1-heptyl-5-(3-methylsulfanylbutyl)triazole
CID 126566003
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
3-(3-propyltriazol-4-yl)propan-1-ol
CID 114690518
2-ethyl-5-(5-ethyl-1,2,4-triazol-1-yl)pentanal
CID 87814796
2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;phosphane
CID 174518467
2-ethylhexanal;methane
CID 139299505

Frequently Asked Questions

What is the IUPAC name of 5-(5-butyltriazol-1-yl)-2-ethylpentanal?
The IUPAC name of 5-(5-butyltriazol-1-yl)-2-ethylpentanal (CID 87815011) is 5-(5-butyltriazol-1-yl)-2-ethylpentanal.
What is the SMILES notation for 5-(5-butyltriazol-1-yl)-2-ethylpentanal?
The canonical SMILES for 5-(5-butyltriazol-1-yl)-2-ethylpentanal is CCCCc1cnnn1CCCC(C=O)CC.
What is the InChIKey of 5-(5-butyltriazol-1-yl)-2-ethylpentanal?
The InChIKey is ZEVYGZSKJQUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-5-8-13-10-14-15-16(13)9-6-7-12(4-2)11-17/h10-12H,3-9H2,1-2H3.
What are the key properties of 5-(5-butyltriazol-1-yl)-2-ethylpentanal?
5-(5-butyltriazol-1-yl)-2-ethylpentanal has a molecular weight of 237.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butyltriazol-1-yl)-2-ethylpentanal is sourced from PubChem (CID 87815011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).