2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid

C23H19N3O3 — CID 139069265

IUPAC2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCc1cccc(OCc2nnc(-c3ccccc3)n2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C23H19N3O3/c1-16-8-7-11-18(14-16)29-15-21-24-25-22(17-9-3-2-4-10-17)26(21)20-13-6-5-12-19(20)23(27)28/h2-14H,15H2,1H3,(H,27,28)
InChIKeyRAEFLORPQKMOAB-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.52
Rot. Bonds6

About 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid

2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 139069265) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
PubChem CID139069265
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCc1cccc(OCc2nnc(-c3ccccc3)n2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C23H19N3O3/c1-16-8-7-11-18(14-16)29-15-21-24-25-22(17-9-3-2-4-10-17)26(21)20-13-6-5-12-19(20)23(27)28/h2-14H,15H2,1H3,(H,27,28)
InChIKeyRAEFLORPQKMOAB-UHFFFAOYSA-N
XLogP4.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
CID 16762826
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
8-methyl-3-[(3-methylphenoxy)methyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255669
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
2-(3-methylphenoxy)-N-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 22517920
7-amino-3-[(3-methylphenoxy)methyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255504
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 126347861

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid (CID 139069265) is 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid is Cc1cccc(OCc2nnc(-c3ccccc3)n2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is RAEFLORPQKMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-16-8-7-11-18(14-16)29-15-21-24-25-22(17-9-3-2-4-10-17)26(21)20-13-6-5-12-19(20)23(27)28/h2-14H,15H2,1H3,(H,27,28).
What are the key properties of 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid?
2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 139069265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).