2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde

C10H9N3O — CID 86660009

IUPAC2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
SMILESCc1ncn(-c2ccccc2C=O)n1
InChIInChI=1S/C10H9N3O/c1-8-11-7-13(12-8)10-5-3-2-4-9(10)6-14/h2-7H,1H3
InChIKeyCJXMIDUPIURITK-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.39
Rot. Bonds2

About 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde

2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 86660009) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
PubChem CID86660009
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde
SMILESCc1ncn(-c2ccccc2C=O)n1
InChIInChI=1S/C10H9N3O/c1-8-11-7-13(12-8)10-5-3-2-4-9(10)6-14/h2-7H,1H3
InChIKeyCJXMIDUPIURITK-UHFFFAOYSA-N
XLogP1.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde (CID 86660009) is 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde is Cc1ncn(-c2ccccc2C=O)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is CJXMIDUPIURITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8-11-7-13(12-8)10-5-3-2-4-9(10)6-14/h2-7H,1H3.
What are the key properties of 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde?
2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 187.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 86660009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).