4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid

C17H15N3O4 — CID 157091880

IUPAC4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O4/c1-10-7-12(9-14(8-10)23-2)11-3-5-13(6-4-11)24-16-15(17(21)22)18-20-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyLNYVUFRRPVBUBP-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.28
Rot. Bonds5

About 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid

4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 157091880) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID157091880
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O4/c1-10-7-12(9-14(8-10)23-2)11-3-5-13(6-4-11)24-16-15(17(21)22)18-20-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyLNYVUFRRPVBUBP-UHFFFAOYSA-N
XLogP3.28
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139449248
4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155386949
4-[4-(2-fluorophenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435009
1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163428501
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
CID 155250545
ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
CID 156642210
1-[4-[4-(furan-3-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163412338
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
4-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-1H-triazole-5-carboxylic acid
CID 147110540

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid (CID 157091880) is 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid is COc1cc(C)cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)c1.
What is the InChIKey of 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is LNYVUFRRPVBUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-7-12(9-14(8-10)23-2)11-3-5-13(6-4-11)24-16-15(17(21)22)18-20-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 157091880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).