1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde

C11H19N3O — CID 82208213

IUPAC1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCC(C)C
InChIInChI=1S/C11H19N3O/c1-4-5-11-10(8-15)12-13-14(11)7-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyKFFCMZYBEYACFV-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.09
Rot. Bonds6

About 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde

1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde (PubChem CID 82208213) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
PubChem CID82208213
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCC(C)C
InChIInChI=1S/C11H19N3O/c1-4-5-11-10(8-15)12-13-14(11)7-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyKFFCMZYBEYACFV-UHFFFAOYSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.09
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 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde (CID 82208213) is 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1CCC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde?
The InChIKey is KFFCMZYBEYACFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-4-5-11-10(8-15)12-13-14(11)7-6-9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde?
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde has a molecular weight of 209.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82208213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).