5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

C10H16N4O — CID 82211016

IUPAC5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1CCN1CCCC1
InChIInChI=1S/C10H16N4O/c1-9-10(8-15)11-12-14(9)7-6-13-4-2-3-5-13/h8H,2-7H2,1H3
InChIKeySMHXBADJJFABDL-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.49
Rot. Bonds4

About 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (PubChem CID 82211016) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
PubChem CID82211016
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1CCN1CCCC1
InChIInChI=1S/C10H16N4O/c1-9-10(8-15)11-12-14(9)7-6-13-4-2-3-5-13/h8H,2-7H2,1H3
InChIKeySMHXBADJJFABDL-UHFFFAOYSA-N
XLogP0.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The IUPAC name of 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (CID 82211016) is 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is Cc1c(C=O)nnn1CCN1CCCC1.
What is the InChIKey of 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The InChIKey is SMHXBADJJFABDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-9-10(8-15)11-12-14(9)7-6-13-4-2-3-5-13/h8H,2-7H2,1H3.
What are the key properties of 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82211016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).