2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid

C21H16F3N3O3S — CID 11669514

IUPAC2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1Cc1csc2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-12-18(26-27(25-12)15-4-2-14(3-5-15)21(22,23)24)8-13-11-31-19-7-6-16(9-17(13)19)30-10-20(28)29/h2-7,9,11H,8,10H2,1H3,(H,28,29)
InChIKeyFPMFBDBNFMOMKB-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.86
Rot. Bonds6

About 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid

2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid (PubChem CID 11669514) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid
PubChem CID11669514
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1Cc1csc2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-12-18(26-27(25-12)15-4-2-14(3-5-15)21(22,23)24)8-13-11-31-19-7-6-16(9-17(13)19)30-10-20(28)29/h2-7,9,11H,8,10H2,1H3,(H,28,29)
InChIKeyFPMFBDBNFMOMKB-UHFFFAOYSA-N
XLogP4.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid (CID 11669514) is 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1Cc1csc2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid?
The InChIKey is FPMFBDBNFMOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-12-18(26-27(25-12)15-4-2-14(3-5-15)21(22,23)24)8-13-11-31-19-7-6-16(9-17(13)19)30-10-20(28)29/h2-7,9,11H,8,10H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid?
2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid has a molecular weight of 447.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid is sourced from PubChem (CID 11669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).