1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde

C9H14N4O — CID 129493579

IUPAC1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
SMILESCN1CC[C@H](Cn2cc(C=O)nn2)C1
InChIInChI=1S/C9H14N4O/c1-12-3-2-8(4-12)5-13-6-9(7-14)10-11-13/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyAPEOXWHTRYKBEG-QMMMGPOBSA-N
MW194.24 g/mol
LogP0.04
Rot. Bonds3

About 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde

1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde (PubChem CID 129493579) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
PubChem CID129493579
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
SMILESCN1CC[C@H](Cn2cc(C=O)nn2)C1
InChIInChI=1S/C9H14N4O/c1-12-3-2-8(4-12)5-13-6-9(7-14)10-11-13/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyAPEOXWHTRYKBEG-QMMMGPOBSA-N
XLogP0.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.04
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 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde (CID 129493579) is 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde is CN1CC[C@H](Cn2cc(C=O)nn2)C1.
What is the InChIKey of 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is APEOXWHTRYKBEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O/c1-12-3-2-8(4-12)5-13-6-9(7-14)10-11-13/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde?
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 129493579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).