methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate

C13H14F3N3O2 — CID 10424921

IUPACmethyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
SMILESCOC(=O)N1C(C)(C)N=NC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-11(2)17-18-12(13(14,15)16,19(11)10(20)21-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyQKGSOFWANNNBQH-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.67
Rot. Bonds1

About methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate

methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate (PubChem CID 10424921) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
PubChem CID10424921
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Namemethyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
SMILESCOC(=O)N1C(C)(C)N=NC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-11(2)17-18-12(13(14,15)16,19(11)10(20)21-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyQKGSOFWANNNBQH-UHFFFAOYSA-N
XLogP3.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177326818
methyl 3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 134927987
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate
CID 102408774
methyl 2-hydroxy-1-(methoxycarbonylamino)-5-methyl-3,3-diphenyl-2H-pyrrole-4-carboxylate
CID 11036338
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-4-(trifluoromethyl)benzamide
CID 84861598
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335
5-phenyl-5-(trifluoromethyl)tetrazole
CID 69382702
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
CID 11069454
dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
CID 24856226

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate (CID 10424921) is methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate is COC(=O)N1C(C)(C)N=NC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate?
The InChIKey is QKGSOFWANNNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-11(2)17-18-12(13(14,15)16,19(11)10(20)21-3)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate?
methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate has a molecular weight of 301.27 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 10424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).