methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate

C6H6F3N3O2 — CID 78955676

IUPACmethyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-14-5(13)4-10-3-12(11-4)2-6(7,8)9/h3H,2H2,1H3
InChIKeyDQYXGDCFMCMDME-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.63
Rot. Bonds2

About methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78955676) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
PubChem CID78955676
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Namemethyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-14-5(13)4-10-3-12(11-4)2-6(7,8)9/h3H,2H2,1H3
InChIKeyDQYXGDCFMCMDME-UHFFFAOYSA-N
XLogP0.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
CID 83818519
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (CID 78955676) is methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(F)(F)F)n1.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is DQYXGDCFMCMDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-14-5(13)4-10-3-12(11-4)2-6(7,8)9/h3H,2H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 209.13 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).