1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde

C16H12ClN3O2 — CID 94939920

IUPAC1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H12ClN3O2/c1-22-14-7-5-11(6-8-14)16-15(10-21)18-19-20(16)13-4-2-3-12(17)9-13/h2-10H,1H3
InChIKeyUTOPOSSVKOBJGH-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde

1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94939920) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94939920
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H12ClN3O2/c1-22-14-7-5-11(6-8-14)16-15(10-21)18-19-20(16)13-4-2-3-12(17)9-13/h2-10H,1H3
InChIKeyUTOPOSSVKOBJGH-UHFFFAOYSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.41
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

1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
CID 56769684
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94937736
[5-(4-methoxyphenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769366
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
5-amino-1-(3-chlorophenyl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 17015790

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 94939920) is 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-c2c(C=O)nnn2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is UTOPOSSVKOBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-22-14-7-5-11(6-8-14)16-15(10-21)18-19-20(16)13-4-2-3-12(17)9-13/h2-10H,1H3.
What are the key properties of 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 313.74 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94939920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).