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

C9H14N4O — CID 129495016

IUPAC1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde
SMILESCN1CCC[C@H](n2cc(C=O)nn2)C1
InChIInChI=1S/C9H14N4O/c1-12-4-2-3-9(6-12)13-5-8(7-14)10-11-13/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1
InChIKeyKNFNGOXISUTCNT-VIFPVBQESA-N
MW194.24 g/mol
LogP0.36
Rot. Bonds2

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

1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde (PubChem CID 129495016) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde
PubChem CID129495016
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde
SMILESCN1CCC[C@H](n2cc(C=O)nn2)C1
InChIInChI=1S/C9H14N4O/c1-12-4-2-3-9(6-12)13-5-8(7-14)10-11-13/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1
InChIKeyKNFNGOXISUTCNT-VIFPVBQESA-N
XLogP0.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.36
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-methylpiperidin-3-yl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde (CID 129495016) is 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde is CN1CCC[C@H](n2cc(C=O)nn2)C1.
What is the InChIKey of 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde?
The InChIKey is KNFNGOXISUTCNT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14N4O/c1-12-4-2-3-9(6-12)13-5-8(7-14)10-11-13/h5,7,9H,2-4,6H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde?
1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methylpiperidin-3-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 129495016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).