methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate

C17H11BrF3N3O3 — CID 90461058

IUPACmethyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24-15(9-22-23-24)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,1H3
InChIKeyCIFNUFLAMUVVCI-UHFFFAOYSA-N
MW442.19 g/mol
LogP4.38
Rot. Bonds4

About methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate

methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate (PubChem CID 90461058) has the molecular formula C17H11BrF3N3O3 and a molecular weight of 442.19 g/mol. Its IUPAC name is methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
PubChem CID90461058
Molecular FormulaC17H11BrF3N3O3
Molecular Weight442.19 g/mol
Exact Mass440.99
IUPAC Namemethyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24-15(9-22-23-24)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,1H3
InChIKeyCIFNUFLAMUVVCI-UHFFFAOYSA-N
XLogP4.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
CID 158756605
4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
CID 174857467
methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate
CID 135267746
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134633979
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 102614396
1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 86276115
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 5-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134635369
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate (CID 90461058) is methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate is COC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The InChIKey is CIFNUFLAMUVVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24-15(9-22-23-24)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,1H3.
What are the key properties of methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate has a molecular weight of 442.19 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 90461058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).