4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid

C11H9F2N3O4 — CID 139448951

IUPAC4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O4/c12-11(13)20-7-3-1-6(2-4-7)5-19-9-8(10(17)18)14-16-15-9/h1-4,11H,5H2,(H,17,18)(H,14,15,16)
InChIKeyOSYXFBCAHNLVOD-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.68
Rot. Bonds6

About 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid

4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid (PubChem CID 139448951) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
PubChem CID139448951
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O4/c12-11(13)20-7-3-1-6(2-4-7)5-19-9-8(10(17)18)14-16-15-9/h1-4,11H,5H2,(H,17,18)(H,14,15,16)
InChIKeyOSYXFBCAHNLVOD-UHFFFAOYSA-N
XLogP1.68
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid
CID 139448954
4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155386983
4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250609
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
2-[[4-(difluoromethoxy)phenyl]methoxy]-N-phenylbenzamide
CID 60558943
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119225804
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
[3-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]methanol
CID 111770249
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid (CID 139448951) is 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is OSYXFBCAHNLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c12-11(13)20-7-3-1-6(2-4-7)5-19-9-8(10(17)18)14-16-15-9/h1-4,11H,5H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid?
4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 285.21 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139448951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).