5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde

C12H14N4OS — CID 165488291

IUPAC5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2cnnn2C2CCNCC2)s1
InChIInChI=1S/C12H14N4OS/c17-8-10-1-2-12(18-10)11-7-14-15-16(11)9-3-5-13-6-4-9/h1-2,7-9,13H,3-6H2
InChIKeyKLACZJRYRFSPJV-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.74
Rot. Bonds3

About 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde

5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde (PubChem CID 165488291) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde
PubChem CID165488291
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2cnnn2C2CCNCC2)s1
InChIInChI=1S/C12H14N4OS/c17-8-10-1-2-12(18-10)11-7-14-15-16(11)9-3-5-13-6-4-9/h1-2,7-9,13H,3-6H2
InChIKeyKLACZJRYRFSPJV-UHFFFAOYSA-N
XLogP1.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde (CID 165488291) is 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2cnnn2C2CCNCC2)s1.
What is the InChIKey of 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde?
The InChIKey is KLACZJRYRFSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-8-10-1-2-12(18-10)11-7-14-15-16(11)9-3-5-13-6-4-9/h1-2,7-9,13H,3-6H2.
What are the key properties of 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde?
5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde has a molecular weight of 262.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-piperidin-4-yltriazol-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 165488291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).