4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C10H7N5O3 — CID 136904488

IUPAC4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3cn[nH]n3)no2)cc1O
InChIInChI=1S/C10H7N5O3/c16-7-2-1-5(3-8(7)17)10-12-9(14-18-10)6-4-11-15-13-6/h1-4,16-17H,(H,11,13,15)
InChIKeyJXDPQRDMRNYQBR-UHFFFAOYSA-N
MW245.20 g/mol
LogP0.93
Rot. Bonds2

About 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904488) has the molecular formula C10H7N5O3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904488
Molecular FormulaC10H7N5O3
Molecular Weight245.20 g/mol
Exact Mass245.05
IUPAC Name4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3cn[nH]n3)no2)cc1O
InChIInChI=1S/C10H7N5O3/c16-7-2-1-5(3-8(7)17)10-12-9(14-18-10)6-4-11-15-13-6/h1-4,16-17H,(H,11,13,15)
InChIKeyJXDPQRDMRNYQBR-UHFFFAOYSA-N
XLogP0.93
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706857
4-bromo-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885778
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830916
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904552
4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904374
[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660324
4-(2H-triazol-4-yl)phenol;hydrate
CID 174757951
4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888881
3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole
CID 112571918

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904488) is 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1ccc(-c2nc(-c3cn[nH]n3)no2)cc1O.
What is the InChIKey of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is JXDPQRDMRNYQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O3/c16-7-2-1-5(3-8(7)17)10-12-9(14-18-10)6-4-11-15-13-6/h1-4,16-17H,(H,11,13,15).
What are the key properties of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 245.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).