2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid

C19H16F3N3O3 — CID 11668273

IUPAC2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16F3N3O3/c1-12-17(11-28-16-8-2-13(3-9-16)10-18(26)27)24-25(23-12)15-6-4-14(5-7-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyCLRCRZFINRTJGY-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid

2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid (PubChem CID 11668273) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid
PubChem CID11668273
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16F3N3O3/c1-12-17(11-28-16-8-2-13(3-9-16)10-18(26)27)24-25(23-12)15-6-4-14(5-7-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyCLRCRZFINRTJGY-UHFFFAOYSA-N
XLogP3.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid (CID 11668273) is 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is CLRCRZFINRTJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-12-17(11-28-16-8-2-13(3-9-16)10-18(26)27)24-25(23-12)15-6-4-14(5-7-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid?
2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 391.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 11668273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).