1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

C17H13ClFN3O4 — CID 58731018

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCOc1cc(OC)c(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-25-13-8-14(26-2)12(7-11(13)18)22-16(15(17(23)24)20-21-22)9-3-5-10(19)6-4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyLYQAPJMQSJQXGK-UHFFFAOYSA-N
MW377.76 g/mol
LogP3.44
Rot. Bonds5

About 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 58731018) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID58731018
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCOc1cc(OC)c(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-25-13-8-14(26-2)12(7-11(13)18)22-16(15(17(23)24)20-21-22)9-3-5-10(19)6-4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyLYQAPJMQSJQXGK-UHFFFAOYSA-N
XLogP3.44
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 58731018) is 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is COc1cc(OC)c(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is LYQAPJMQSJQXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-25-13-8-14(26-2)12(7-11(13)18)22-16(15(17(23)24)20-21-22)9-3-5-10(19)6-4-9/h3-8H,1-2H3,(H,23,24).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 377.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 58731018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).