1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde

C17H15N3O3 — CID 94937024

IUPAC1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15N3O3/c1-22-14-7-3-12(4-8-14)17-16(11-21)18-19-20(17)13-5-9-15(23-2)10-6-13/h3-11H,1-2H3
InChIKeyZBHFIPYMYXQZGN-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.76
Rot. Bonds5

About 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde

1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94937024) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94937024
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15N3O3/c1-22-14-7-3-12(4-8-14)17-16(11-21)18-19-20(17)13-5-9-15(23-2)10-6-13/h3-11H,1-2H3
InChIKeyZBHFIPYMYXQZGN-UHFFFAOYSA-N
XLogP2.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.76
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

5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione
CID 139192212
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
3-(4-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369496

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde (CID 94937024) is 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-c2c(C=O)nnn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is ZBHFIPYMYXQZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-22-14-7-3-12(4-8-14)17-16(11-21)18-19-20(17)13-5-9-15(23-2)10-6-13/h3-11H,1-2H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde?
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 309.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94937024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).