3-(3-propyltriazol-4-yl)benzaldehyde

C12H13N3O — CID 114689705

IUPAC3-(3-propyltriazol-4-yl)benzaldehyde
SMILESCCCn1nncc1-c1cccc(C=O)c1
InChIInChI=1S/C12H13N3O/c1-2-6-15-12(8-13-14-15)11-5-3-4-10(7-11)9-16/h3-5,7-9H,2,6H2,1H3
InChIKeyJQQYTJPMIIALAE-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.17
Rot. Bonds4

About 3-(3-propyltriazol-4-yl)benzaldehyde

3-(3-propyltriazol-4-yl)benzaldehyde (PubChem CID 114689705) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(3-propyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-propyltriazol-4-yl)benzaldehyde
PubChem CID114689705
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-(3-propyltriazol-4-yl)benzaldehyde
SMILESCCCn1nncc1-c1cccc(C=O)c1
InChIInChI=1S/C12H13N3O/c1-2-6-15-12(8-13-14-15)11-5-3-4-10(7-11)9-16/h3-5,7-9H,2,6H2,1H3
InChIKeyJQQYTJPMIIALAE-UHFFFAOYSA-N
XLogP2.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.17
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-(3-propyltriazol-4-yl)benzaldehyde?
The IUPAC name of 3-(3-propyltriazol-4-yl)benzaldehyde (CID 114689705) is 3-(3-propyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-(3-propyltriazol-4-yl)benzaldehyde?
The canonical SMILES for 3-(3-propyltriazol-4-yl)benzaldehyde is CCCn1nncc1-c1cccc(C=O)c1.
What is the InChIKey of 3-(3-propyltriazol-4-yl)benzaldehyde?
The InChIKey is JQQYTJPMIIALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-6-15-12(8-13-14-15)11-5-3-4-10(7-11)9-16/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 3-(3-propyltriazol-4-yl)benzaldehyde?
3-(3-propyltriazol-4-yl)benzaldehyde has a molecular weight of 215.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 114689705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).