2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid

C22H22F3N3O3 — CID 59645301

IUPAC2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid
SMILESCCCc1cc(CC(=O)O)ccc1OCc1nn(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H22F3N3O3/c1-3-4-16-11-15(12-21(29)30)5-10-20(16)31-13-19-14(2)26-28(27-19)18-8-6-17(7-9-18)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30)
InChIKeyRSQIWZHMPCJWRQ-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.75
Rot. Bonds8

About 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid

2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid (PubChem CID 59645301) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid
PubChem CID59645301
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid
SMILESCCCc1cc(CC(=O)O)ccc1OCc1nn(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H22F3N3O3/c1-3-4-16-11-15(12-21(29)30)5-10-20(16)31-13-19-14(2)26-28(27-19)18-8-6-17(7-9-18)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30)
InChIKeyRSQIWZHMPCJWRQ-UHFFFAOYSA-N
XLogP4.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid?
The IUPAC name of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid (CID 59645301) is 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid is CCCc1cc(CC(=O)O)ccc1OCc1nn(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid?
The InChIKey is RSQIWZHMPCJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-3-4-16-11-15(12-21(29)30)5-10-20(16)31-13-19-14(2)26-28(27-19)18-8-6-17(7-9-18)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid?
2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid has a molecular weight of 433.43 g/mol, XLogP of 4.75, 8 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]-3-propylphenyl]acetic acid is sourced from PubChem (CID 59645301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).