3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde

C18H15N3O3 — CID 11681316

IUPAC3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nnn2c1-c1ccccc1C2
InChIInChI=1S/C18H15N3O3/c1-23-17-8-12(10-22)6-7-16(17)24-11-15-18-14-5-3-2-4-13(14)9-21(18)20-19-15/h2-8,10H,9,11H2,1H3
InChIKeySGNVGVHHQRFAHP-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.71
Rot. Bonds5

About 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde

3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde (PubChem CID 11681316) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde
PubChem CID11681316
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nnn2c1-c1ccccc1C2
InChIInChI=1S/C18H15N3O3/c1-23-17-8-12(10-22)6-7-16(17)24-11-15-18-14-5-3-2-4-13(14)9-21(18)20-19-15/h2-8,10H,9,11H2,1H3
InChIKeySGNVGVHHQRFAHP-UHFFFAOYSA-N
XLogP2.71
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
3-[(4-formyl-2-methoxyphenoxy)methyl]benzamide
CID 55631819
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde?
The IUPAC name of 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde (CID 11681316) is 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde is COc1cc(C=O)ccc1OCc1nnn2c1-c1ccccc1C2.
What is the InChIKey of 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde?
The InChIKey is SGNVGVHHQRFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-23-17-8-12(10-22)6-7-16(17)24-11-15-18-14-5-3-2-4-13(14)9-21(18)20-19-15/h2-8,10H,9,11H2,1H3.
What are the key properties of 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde?
3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde has a molecular weight of 321.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(5H-triazolo[5,1-a]isoindol-1-ylmethoxy)benzaldehyde is sourced from PubChem (CID 11681316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).