5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde

C9H8N4O — CID 82377876

IUPAC5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde
SMILESCc1ccncc1-c1n[nH]nc1C=O
InChIInChI=1S/C9H8N4O/c1-6-2-3-10-4-7(6)9-8(5-14)11-13-12-9/h2-5H,1H3,(H,11,12,13)
InChIKeyFOWSVALPPGNSIO-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.99
Rot. Bonds2

About 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde

5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde (PubChem CID 82377876) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde
PubChem CID82377876
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde
SMILESCc1ccncc1-c1n[nH]nc1C=O
InChIInChI=1S/C9H8N4O/c1-6-2-3-10-4-7(6)9-8(5-14)11-13-12-9/h2-5H,1H3,(H,11,12,13)
InChIKeyFOWSVALPPGNSIO-UHFFFAOYSA-N
XLogP0.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde (CID 82377876) is 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde is Cc1ccncc1-c1n[nH]nc1C=O.
What is the InChIKey of 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde?
The InChIKey is FOWSVALPPGNSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-6-2-3-10-4-7(6)9-8(5-14)11-13-12-9/h2-5H,1H3,(H,11,12,13).
What are the key properties of 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde?
5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde has a molecular weight of 188.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-pyridinyl)-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 82377876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).