5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol

C14H9FN4O5 — CID 142496792

IUPAC5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(F)c(O)c3)n2)cc(O)c1O
InChIInChI=1S/C14H9FN4O5/c15-8-2-1-6(4-10(8)20)13-16-14(18-17-13)7-3-9(19(23)24)12(22)11(21)5-7/h1-5,20-22H,(H,16,17,18)
InChIKeyVDFPDYCNVNXXLP-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.30
Rot. Bonds3

About 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol

5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol (PubChem CID 142496792) has the molecular formula C14H9FN4O5 and a molecular weight of 332.25 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
PubChem CID142496792
Molecular FormulaC14H9FN4O5
Molecular Weight332.25 g/mol
Exact Mass332.06
IUPAC Name5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(F)c(O)c3)n2)cc(O)c1O
InChIInChI=1S/C14H9FN4O5/c15-8-2-1-6(4-10(8)20)13-16-14(18-17-13)7-3-9(19(23)24)12(22)11(21)5-7/h1-5,20-22H,(H,16,17,18)
InChIKeyVDFPDYCNVNXXLP-UHFFFAOYSA-N
XLogP2.30
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
CID 135923285
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 169499731
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496916
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 43831647

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol (CID 142496792) is 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(F)c(O)c3)n2)cc(O)c1O.
What is the InChIKey of 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is VDFPDYCNVNXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O5/c15-8-2-1-6(4-10(8)20)13-16-14(18-17-13)7-3-9(19(23)24)12(22)11(21)5-7/h1-5,20-22H,(H,16,17,18).
What are the key properties of 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol?
5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 332.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 142496792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).