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

C10H6F3N3O2 — CID 56828976

IUPAC5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O2/c1-4-9(10(17)18)14-15-16(4)5-2-6(11)8(13)7(12)3-5/h2-3H,1H3,(H,17,18)
InChIKeyYXCCTNCADDJGKE-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.69
Rot. Bonds2

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

5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid (PubChem CID 56828976) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
PubChem CID56828976
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O2/c1-4-9(10(17)18)14-15-16(4)5-2-6(11)8(13)7(12)3-5/h2-3H,1H3,(H,17,18)
InChIKeyYXCCTNCADDJGKE-UHFFFAOYSA-N
XLogP1.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79194285
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid (CID 56828976) is 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The InChIKey is YXCCTNCADDJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c1-4-9(10(17)18)14-15-16(4)5-2-6(11)8(13)7(12)3-5/h2-3H,1H3,(H,17,18).
What are the key properties of 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid?
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid has a molecular weight of 257.17 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).