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

C19H17N3O2 — CID 142648089

IUPAC3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESC=Cn1nc(Cc2ccc(OC)cc2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C19H17N3O2/c1-3-22-19(16-6-4-5-15(11-16)13-23)20-18(21-22)12-14-7-9-17(24-2)10-8-14/h3-11,13H,1,12H2,2H3
InChIKeyTVOIPWKKAIICGH-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.46
Rot. Bonds6

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

3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 142648089) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID142648089
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESC=Cn1nc(Cc2ccc(OC)cc2)nc1-c1cccc(C=O)c1
InChIInChI=1S/C19H17N3O2/c1-3-22-19(16-6-4-5-15(11-16)13-23)20-18(21-22)12-14-7-9-17(24-2)10-8-14/h3-11,13H,1,12H2,2H3
InChIKeyTVOIPWKKAIICGH-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-ethenyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180435
3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180395
3-[1-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180361
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-[[4-(4-methoxyanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175836
N-(3-formylphenyl)-2-(4-methoxyphenyl)acetamide
CID 106912590
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
4-methoxybenzaldehyde;toluene
CID 174462701
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
3-[4-methoxy-2-(methoxymethyl)phenyl]benzaldehyde
CID 172651683

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde (CID 142648089) is 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde is C=Cn1nc(Cc2ccc(OC)cc2)nc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is TVOIPWKKAIICGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-3-22-19(16-6-4-5-15(11-16)13-23)20-18(21-22)12-14-7-9-17(24-2)10-8-14/h3-11,13H,1,12H2,2H3.
What are the key properties of 3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde?
3-[2-ethenyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 319.36 g/mol, XLogP of 3.46, 6 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)methyl]-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 142648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).