methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate

C17H13F3N4O4 — CID 126646823

IUPACmethyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C17H13F3N4O4/c1-26-16(25)14-7-6-13(8-21-14)27-9-15-22-10-24(23-15)11-2-4-12(5-3-11)28-17(18,19)20/h2-8,10H,9H2,1H3
InChIKeyBGBAFGYXPNEFND-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.93
Rot. Bonds6

About methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate

methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate (PubChem CID 126646823) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
PubChem CID126646823
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Namemethyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C17H13F3N4O4/c1-26-16(25)14-7-6-13(8-21-14)27-9-15-22-10-24(23-15)11-2-4-12(5-3-11)28-17(18,19)20/h2-8,10H,9H2,1H3
InChIKeyBGBAFGYXPNEFND-UHFFFAOYSA-N
XLogP2.93
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate with MolForge

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Related Compounds

[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
CID 126653113
methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
CID 126715703
tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
CID 147323525
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
CID 126670030
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
CID 175151333

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate (CID 126646823) is methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate is COC(=O)c1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate?
The InChIKey is BGBAFGYXPNEFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-26-16(25)14-7-6-13(8-21-14)27-9-15-22-10-24(23-15)11-2-4-12(5-3-11)28-17(18,19)20/h2-8,10H,9H2,1H3.
What are the key properties of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate?
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 126646823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).