methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate

C10H6F3N3O2 — CID 122241205

IUPACmethyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H6F3N3O2/c1-18-10(17)8-4-16(15-14-8)5-2-6(11)9(13)7(12)3-5/h2-4H,1H3
InChIKeyUHQKNNBQCLENLQ-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.47
Rot. Bonds2

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

methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate (PubChem CID 122241205) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
PubChem CID122241205
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Namemethyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H6F3N3O2/c1-18-10(17)8-4-16(15-14-8)5-2-6(11)9(13)7(12)3-5/h2-4H,1H3
InChIKeyUHQKNNBQCLENLQ-UHFFFAOYSA-N
XLogP1.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 555194
Methyl 1-(2,3,5,6-Tetrafluoro-4-Sulfamoylphenyl)-1h-1,2,3-Triazole-4-Carboxylate
CID 53389267
ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 11206299
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
1-phenyl-1H-1,2,3-triazole-5-carboxylic acid
CID 2801750
(1-phenyl-1H-1,2,3-triazol-4-yl)methyl pivalate
CID 1478618
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
Methyl 1-(4-sulfamoylphenyl)triazole-4-carboxylate
CID 118711617
ethyl 1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849724
1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 13900185
CGP-47292 methyl ester
CID 22716778

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate (CID 122241205) is methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate is COC(=O)c1cn(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate?
The InChIKey is UHQKNNBQCLENLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c1-18-10(17)8-4-16(15-14-8)5-2-6(11)9(13)7(12)3-5/h2-4H,1H3.
What are the key properties of methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate?
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate has a molecular weight of 257.17 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).