3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde

C18H15N3O2 — CID 21180435

IUPAC3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
SMILESC=Cn1nc(-c2ccc(OC)cc2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C18H15N3O2/c1-3-21-18(15-6-4-5-13(11-15)12-22)19-17(20-21)14-7-9-16(23-2)10-8-14/h3-12H,1H2,2H3
InChIKeyOFSQESRISHDLRI-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.53
Rot. Bonds5

About 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde

3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 21180435) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID21180435
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
SMILESC=Cn1nc(-c2ccc(OC)cc2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C18H15N3O2/c1-3-21-18(15-6-4-5-13(11-15)12-22)19-17(20-21)14-7-9-16(23-2)10-8-14/h3-12H,1H2,2H3
InChIKeyOFSQESRISHDLRI-UHFFFAOYSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde (CID 21180435) is 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde is C=Cn1nc(-c2ccc(OC)cc2)nc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is OFSQESRISHDLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-3-21-18(15-6-4-5-13(11-15)12-22)19-17(20-21)14-7-9-16(23-2)10-8-14/h3-12H,1H2,2H3.
What are the key properties of 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 305.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 21180435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).