3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde

C9H8N4O — CID 86664842

IUPAC3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccccn2)c1C=O
InChIInChI=1S/C9H8N4O/c1-13-8(6-14)9(11-12-13)7-4-2-3-5-10-7/h2-6H,1H3
InChIKeyFLEWSTQVFGDNLI-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.69
Rot. Bonds2

About 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde

3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde (PubChem CID 86664842) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde
PubChem CID86664842
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccccn2)c1C=O
InChIInChI=1S/C9H8N4O/c1-13-8(6-14)9(11-12-13)7-4-2-3-5-10-7/h2-6H,1H3
InChIKeyFLEWSTQVFGDNLI-UHFFFAOYSA-N
XLogP0.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.69
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 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde (CID 86664842) is 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde is Cn1nnc(-c2ccccn2)c1C=O.
What is the InChIKey of 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde?
The InChIKey is FLEWSTQVFGDNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-13-8(6-14)9(11-12-13)7-4-2-3-5-10-7/h2-6H,1H3.
What are the key properties of 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde?
3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde has a molecular weight of 188.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pyridin-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 86664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).