methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

C11H7F4N3O2 — CID 57337677

IUPACmethyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nnn1-c1cccc(F)c1
InChIInChI=1S/C11H7F4N3O2/c1-20-10(19)8-9(11(13,14)15)16-17-18(8)7-4-2-3-6(12)5-7/h2-5H,1H3
InChIKeyNTURCHCTSDCFMV-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.21
Rot. Bonds2

About methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 57337677) has the molecular formula C11H7F4N3O2 and a molecular weight of 289.19 g/mol. Its IUPAC name is methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID57337677
Molecular FormulaC11H7F4N3O2
Molecular Weight289.19 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nnn1-c1cccc(F)c1
InChIInChI=1S/C11H7F4N3O2/c1-20-10(19)8-9(11(13,14)15)16-17-18(8)7-4-2-3-6(12)5-7/h2-5H,1H3
InChIKeyNTURCHCTSDCFMV-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 57337677) is methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is COC(=O)c1c(C(F)(F)F)nnn1-c1cccc(F)c1.
What is the InChIKey of methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is NTURCHCTSDCFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O2/c1-20-10(19)8-9(11(13,14)15)16-17-18(8)7-4-2-3-6(12)5-7/h2-5H,1H3.
What are the key properties of methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 289.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 57337677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).