2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid

C24H15F3N4O3 — CID 175544351

IUPAC2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCn1cnnc1-c1c(-c2ccccc2)cccc1-c1nc2cc(C(=O)O)cc(C(F)(F)F)c2o1
InChIInChI=1S/C24H15F3N4O3/c1-31-12-28-30-21(31)19-15(13-6-3-2-4-7-13)8-5-9-16(19)22-29-18-11-14(23(32)33)10-17(20(18)34-22)24(25,26)27/h2-12H,1H3,(H,32,33)
InChIKeyLWWLJMFZQGCKFQ-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.67
Rot. Bonds4

About 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid

2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 175544351) has the molecular formula C24H15F3N4O3 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID175544351
Molecular FormulaC24H15F3N4O3
Molecular Weight464.40 g/mol
Exact Mass464.11
IUPAC Name2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCn1cnnc1-c1c(-c2ccccc2)cccc1-c1nc2cc(C(=O)O)cc(C(F)(F)F)c2o1
InChIInChI=1S/C24H15F3N4O3/c1-31-12-28-30-21(31)19-15(13-6-3-2-4-7-13)8-5-9-16(19)22-29-18-11-14(23(32)33)10-17(20(18)34-22)24(25,26)27/h2-12H,1H3,(H,32,33)
InChIKeyLWWLJMFZQGCKFQ-UHFFFAOYSA-N
XLogP5.67
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid (CID 175544351) is 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid is Cn1cnnc1-c1c(-c2ccccc2)cccc1-c1nc2cc(C(=O)O)cc(C(F)(F)F)c2o1.
What is the InChIKey of 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is LWWLJMFZQGCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3/c1-31-12-28-30-21(31)19-15(13-6-3-2-4-7-13)8-5-9-16(19)22-29-18-11-14(23(32)33)10-17(20(18)34-22)24(25,26)27/h2-12H,1H3,(H,32,33).
What are the key properties of 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid?
2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 464.40 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 175544351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).