5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid

C16H10F3N3O3 — CID 56768767

IUPAC5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H10F3N3O3/c1-25-10-4-2-8(3-5-10)15-14(16(23)24)20-21-22(15)9-6-11(17)13(19)12(18)7-9/h2-7H,1H3,(H,23,24)
InChIKeyWKHIEBYVPYZATM-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.06
Rot. Bonds4

About 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid

5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid (PubChem CID 56768767) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
PubChem CID56768767
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H10F3N3O3/c1-25-10-4-2-8(3-5-10)15-14(16(23)24)20-21-22(15)9-6-11(17)13(19)12(18)7-9/h2-7H,1H3,(H,23,24)
InChIKeyWKHIEBYVPYZATM-UHFFFAOYSA-N
XLogP3.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid (CID 56768767) is 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid is COc1ccc(-c2c(C(=O)O)nnn2-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The InChIKey is WKHIEBYVPYZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c1-25-10-4-2-8(3-5-10)15-14(16(23)24)20-21-22(15)9-6-11(17)13(19)12(18)7-9/h2-7H,1H3,(H,23,24).
What are the key properties of 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid has a molecular weight of 349.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).