1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde

C12H18N4O — CID 129496500

IUPAC1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn([C@@H]2CCCN(CC3CC3)C2)nn1
InChIInChI=1S/C12H18N4O/c17-9-11-7-16(14-13-11)12-2-1-5-15(8-12)6-10-3-4-10/h7,9-10,12H,1-6,8H2/t12-/m1/s1
InChIKeyVMBBGINZARDTQY-GFCCVEGCSA-N
MW234.30 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde

1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde (PubChem CID 129496500) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
PubChem CID129496500
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn([C@@H]2CCCN(CC3CC3)C2)nn1
InChIInChI=1S/C12H18N4O/c17-9-11-7-16(14-13-11)12-2-1-5-15(8-12)6-10-3-4-10/h7,9-10,12H,1-6,8H2/t12-/m1/s1
InChIKeyVMBBGINZARDTQY-GFCCVEGCSA-N
XLogP1.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde (CID 129496500) is 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde is O=Cc1cn([C@@H]2CCCN(CC3CC3)C2)nn1.
What is the InChIKey of 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde?
The InChIKey is VMBBGINZARDTQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N4O/c17-9-11-7-16(14-13-11)12-2-1-5-15(8-12)6-10-3-4-10/h7,9-10,12H,1-6,8H2/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde?
1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 129496500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).