5-(2H-tetrazol-5-yl)benzene-1,2,3-triol

C7H6N4O3 — CID 135629267

IUPAC5-(2H-tetrazol-5-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2nn[nH]n2)cc(O)c1O
InChIInChI=1S/C7H6N4O3/c12-4-1-3(2-5(13)6(4)14)7-8-10-11-9-7/h1-2,12-14H,(H,8,9,10,11)
InChIKeyBKOFIXXJDYWOBK-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.02
Rot. Bonds1

About 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol

5-(2H-tetrazol-5-yl)benzene-1,2,3-triol (PubChem CID 135629267) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(2H-tetrazol-5-yl)benzene-1,2,3-triol
PubChem CID135629267
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name5-(2H-tetrazol-5-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2nn[nH]n2)cc(O)c1O
InChIInChI=1S/C7H6N4O3/c12-4-1-3(2-5(13)6(4)14)7-8-10-11-9-7/h1-2,12-14H,(H,8,9,10,11)
InChIKeyBKOFIXXJDYWOBK-UHFFFAOYSA-N
XLogP-0.02
TPSA115.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol (CID 135629267) is 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol is Oc1cc(-c2nn[nH]n2)cc(O)c1O.
What is the InChIKey of 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol?
The InChIKey is BKOFIXXJDYWOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c12-4-1-3(2-5(13)6(4)14)7-8-10-11-9-7/h1-2,12-14H,(H,8,9,10,11).
What are the key properties of 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol?
5-(2H-tetrazol-5-yl)benzene-1,2,3-triol has a molecular weight of 194.15 g/mol, XLogP of -0.02, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-tetrazol-5-yl)benzene-1,2,3-triol is sourced from PubChem (CID 135629267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).