3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde

C10H8FN3O — CID 130602940

IUPAC3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde
SMILESCn1ncc(-c2ccc(C=O)cc2F)n1
InChIInChI=1S/C10H8FN3O/c1-14-12-5-10(13-14)8-3-2-7(6-15)4-9(8)11/h2-6H,1H3
InChIKeyJOEDOEUIVMPDGB-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.43
Rot. Bonds2

About 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde

3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde (PubChem CID 130602940) has the molecular formula C10H8FN3O and a molecular weight of 205.19 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde
PubChem CID130602940
Molecular FormulaC10H8FN3O
Molecular Weight205.19 g/mol
Exact Mass205.07
IUPAC Name3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde
SMILESCn1ncc(-c2ccc(C=O)cc2F)n1
InChIInChI=1S/C10H8FN3O/c1-14-12-5-10(13-14)8-3-2-7(6-15)4-9(8)11/h2-6H,1H3
InChIKeyJOEDOEUIVMPDGB-UHFFFAOYSA-N
XLogP1.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.43
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-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde (CID 130602940) is 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde is Cn1ncc(-c2ccc(C=O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde?
The InChIKey is JOEDOEUIVMPDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O/c1-14-12-5-10(13-14)8-3-2-7(6-15)4-9(8)11/h2-6H,1H3.
What are the key properties of 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde?
3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde has a molecular weight of 205.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 130602940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).