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

C16H13N3O — CID 166557395

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
SMILESCn1cnnc1-c1ccccc1-c1cccc(C=O)c1
InChIInChI=1S/C16H13N3O/c1-19-11-17-18-16(19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-11H,1H3
InChIKeyFZWITQDQHSHEDH-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.96
Rot. Bonds3

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

3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde (PubChem CID 166557395) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
PubChem CID166557395
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
SMILESCn1cnnc1-c1ccccc1-c1cccc(C=O)c1
InChIInChI=1S/C16H13N3O/c1-19-11-17-18-16(19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-11H,1H3
InChIKeyFZWITQDQHSHEDH-UHFFFAOYSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.96
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 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde (CID 166557395) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde is Cn1cnnc1-c1ccccc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde?
The InChIKey is FZWITQDQHSHEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-19-11-17-18-16(19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-11H,1H3.
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde?
3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde is sourced from PubChem (CID 166557395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).