5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde

C12H12N4O — CID 175906943

IUPAC5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2cccc(C3CC3)n2)c1C=O
InChIInChI=1S/C12H12N4O/c1-16-11(7-17)12(14-15-16)10-4-2-3-9(13-10)8-5-6-8/h2-4,7-8H,5-6H2,1H3
InChIKeyCCCMATAXAOCWMU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.57
Rot. Bonds3

About 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde

5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde (PubChem CID 175906943) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
PubChem CID175906943
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2cccc(C3CC3)n2)c1C=O
InChIInChI=1S/C12H12N4O/c1-16-11(7-17)12(14-15-16)10-4-2-3-9(13-10)8-5-6-8/h2-4,7-8H,5-6H2,1H3
InChIKeyCCCMATAXAOCWMU-UHFFFAOYSA-N
XLogP1.57
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.57
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-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The IUPAC name of 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde (CID 175906943) is 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde is Cn1nnc(-c2cccc(C3CC3)n2)c1C=O.
What is the InChIKey of 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The InChIKey is CCCMATAXAOCWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-11(7-17)12(14-15-16)10-4-2-3-9(13-10)8-5-6-8/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclopropyl-2-pyridinyl)-3-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 175906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).