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

C12H10F3N3O2 — CID 56661570

IUPACmethyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-16-10(11(19)20-2)17-18(7)9-5-3-8(4-6-9)12(13,14)15/h3-6H,1-2H3
InChIKeyZQWORPZCPMRKGU-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.38
Rot. Bonds2

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

methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 56661570) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID56661570
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Namemethyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-16-10(11(19)20-2)17-18(7)9-5-3-8(4-6-9)12(13,14)15/h3-6H,1-2H3
InChIKeyZQWORPZCPMRKGU-UHFFFAOYSA-N
XLogP2.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 131896163
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate
CID 56668425
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26466549
methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436225
methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 157156360
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
CID 166436465
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 55442752

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 56661570) is methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is ZQWORPZCPMRKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-16-10(11(19)20-2)17-18(7)9-5-3-8(4-6-9)12(13,14)15/h3-6H,1-2H3.
What are the key properties of methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56661570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).