5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid

C20H17ClF3N3O3 — CID 58244031

IUPAC5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C20H17ClF3N3O3/c1-19(2,30-15-9-8-11(21)10-13(15)17(28)29)18-26-25-16(27(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H,28,29)
InChIKeyYESXBDSOEMGUAK-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.17
Rot. Bonds5

About 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid

5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid (PubChem CID 58244031) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
PubChem CID58244031
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C20H17ClF3N3O3/c1-19(2,30-15-9-8-11(21)10-13(15)17(28)29)18-26-25-16(27(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H,28,29)
InChIKeyYESXBDSOEMGUAK-UHFFFAOYSA-N
XLogP5.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid (CID 58244031) is 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid?
The InChIKey is YESXBDSOEMGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-19(2,30-15-9-8-11(21)10-13(15)17(28)29)18-26-25-16(27(18)3)12-6-4-5-7-14(12)20(22,23)24/h4-10H,1-3H3,(H,28,29).
What are the key properties of 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid?
5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid has a molecular weight of 439.82 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid is sourced from PubChem (CID 58244031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).