1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde

C14H15N3O3 — CID 66216576

IUPAC1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C=O)nn1
InChIInChI=1S/C14H15N3O3/c1-3-20-14-5-4-11(10(2)19)6-12(14)7-17-8-13(9-18)15-16-17/h4-6,8-9H,3,7H2,1-2H3
InChIKeyQVEKIALMGWQNBH-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.74
Rot. Bonds6

About 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde

1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde (PubChem CID 66216576) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde
PubChem CID66216576
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C=O)nn1
InChIInChI=1S/C14H15N3O3/c1-3-20-14-5-4-11(10(2)19)6-12(14)7-17-8-13(9-18)15-16-17/h4-6,8-9H,3,7H2,1-2H3
InChIKeyQVEKIALMGWQNBH-UHFFFAOYSA-N
XLogP1.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.74
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

1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62060234
1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 114419932
1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 79543080
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 114651431

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde (CID 66216576) is 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde is CCOc1ccc(C(C)=O)cc1Cn1cc(C=O)nn1.
What is the InChIKey of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is QVEKIALMGWQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-14-5-4-11(10(2)19)6-12(14)7-17-8-13(9-18)15-16-17/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde?
1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).